N-methyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 498987
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H18N6O2/c1-11(2)22-10-18-19-14(22)9-20(3)15(23)12-8-17-13-6-4-5-7-21(13)16(12)24/h4-8,10-11H,9H2,1-3H3
• InChIKey: GTXWBDVHOOEPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-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): -0.51861674
• LogD (pH = 7.4): -0.51850563
• Log P: -0.5185042
• 摩尔折射率: 91.7937 cm^3
• 极化性: 32.97239 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.44
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4