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

• ChemBase编号: 392304
• 分子式: C25H23N3O3S
• 平均质量: 445.53342
• 单一同位素质量: 445.14601261
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C1CC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C25H23N3O3S/c29-24-22(15-26-23-6-1-2-11-27(23)24)25(30)28(20-7-8-20)16-19-4-3-5-21(14-19)31-12-9-18-10-13-32-17-18/h1-6,10-11,13-15,17,20H,7-9,12,16H2
• InChIKey: XGZLADOOMXJWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5916612
• LogD (pH = 7.4): 3.5916615
• Log P: 3.5916615
• 摩尔折射率: 125.3794 cm^3
• 极化性: 47.027508 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8