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

• ChemBase编号: 529933
• 分子式: C29H29N5O5
• 平均质量: 527.57106
• 单一同位素质量: 527.21686905
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN(C(=O)c1cnc2n(c1=O)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H29N5O5/c1-38-24-11-10-20(15-25(24)39-19-21-7-6-12-30-16-21)18-34(23-8-2-4-13-31-27(23)35)29(37)22-17-32-26-9-3-5-14-33(26)28(22)36/h3,5-7,9-12,14-17,23H,2,4,8,13,18-19H2,1H3,(H,31,35)/t23-/m0/s1
• InChIKey: PZFJPHZUYUENRW-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-4-oxo-N-[(3S)-2-oxoazepan-3-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[4-methoxy-3-(3-pyridinylmethoxy)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: 13.667827
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5789526
• LogD (pH = 7.4): 1.63787
• Log P: 1.6386893
• 摩尔折射率: 145.3045 cm^3
• 极化性: 54.98699 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.78
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 7