N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 439035
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-26(23(29)21-15-25-22-10-4-5-12-28(22)24(21)30)19-9-6-11-27(16-19)20-13-17-7-2-3-8-18(17)14-20/h2-5,7-8,10,12,15,19-20H,6,9,11,13-14,16H2,1H3
• InChIKey: XTWWKJJTZSSCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4-oxo-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): -0.81393886
• LogD (pH = 7.4): 0.8007491
• Log P: 2.3627179
• 摩尔折射率: 118.1967 cm^3
• 极化性: 44.351776 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.32
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3