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

• ChemBase编号: 587724
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C27H27N3O4S/c31-26(24-16-28-25-8-1-2-11-30(25)27(24)32)29(18-23-7-4-12-33-23)17-21-5-3-6-22(15-21)34-13-9-20-10-14-35-19-20/h1-3,5-6,8,10-11,14-16,19,23H,4,7,9,12-13,17-18H2
• InChIKey: CHUPVTWSFASIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-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-3-yl)ethoxy]phenyl}methyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-(tetrahydro-2-furanylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5446856
• LogD (pH = 7.4): 3.544686
• Log P: 3.544686
• 摩尔折射率: 136.4229 cm^3
• 极化性: 51.411385 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: -4.61
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9