4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 782910
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C27H27N3O4S/c31-26(24-17-28-25-10-1-2-12-30(25)27(24)32)29(19-22-8-4-13-33-22)18-20-6-3-7-21(16-20)34-14-11-23-9-5-15-35-23/h1-3,5-7,9-10,12,15-17,22H,4,8,11,13-14,18-19H2
• InChIKey: ZZJKPAXJAMERAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6771252
• LogD (pH = 7.4): 3.6771255
• Log P: 3.6771255
• 摩尔折射率: 136.3174 cm^3
• 极化性: 51.41451 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.65
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9