N-(butan-2-yl)-4-oxo-N-(pyridin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 588736
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-14(2)23(13-15-7-9-20-10-8-15)19(25)16-12-21-17-6-4-5-11-22(17)18(16)24/h4-12,14H,3,13H2,1-2H3
• InChIKey: KGQICBOFRYSKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-oxo-N-(pyridin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-(pyridin-4-ylmethyl)-N-(sec-butyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(sec-butyl)-4-oxo-N-(pyridin-4-ylmethyl)-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): 1.4588268
• LogD (pH = 7.4): 1.5668055
• Log P: 1.5684249
• 摩尔折射率: 96.7661 cm^3
• 极化性: 36.171944 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.71
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5