N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 499780
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cnc2n(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C25H29N3O4/c1-17(2)32-22-14-18(11-12-21(22)31-3)16-28(19-8-4-5-9-19)25(30)20-15-26-23-10-6-7-13-27(23)24(20)29/h6-7,10-15,17,19H,4-5,8-9,16H2,1-3H3
• InChIKey: GVVZYSFROFZCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-4-oxo-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): 3.302934
• LogD (pH = 7.4): 3.3029344
• Log P: 3.3029344
• 摩尔折射率: 123.7386 cm^3
• 极化性: 46.906994 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.57
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5