N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 316091
• 分子式: C29H31N5O5S
• 平均质量: 561.65194
• 单一同位素质量: 561.20459012
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cnc2n(c1=O)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H31N5O5S/c1-19-25(40-18-32-19)11-14-39-23-10-9-20(15-24(23)38-2)17-34(22-7-3-5-12-30-27(22)35)29(37)21-16-31-26-8-4-6-13-33(26)28(21)36/h4,6,8-10,13,15-16,18,22H,3,5,7,11-12,14,17H2,1-2H3,(H,30,35)/t22-/m0/s1
• InChIKey: GQWNASBIEUTOAD-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-oxo-N-[(3S)-2-oxo-3-azepanyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7377205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.06637
• LogD (pH = 7.4): 2.0676093
• Log P: 2.0676253
• 摩尔折射率: 151.9108 cm^3
• 极化性: 57.221573 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.69
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 8