4,6-dimethyl-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 406281
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H20N6O2/c1-10-14(11(2)19-16(24)18-10)15(23)17-8-5-7-13-21-20-12-6-3-4-9-22(12)13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,23)(H2,18,19,24)
• InChIKey: HZQPJKWWIHQVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.707474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2977206
• LogD (pH = 7.4): -1.297504
• Log P: -1.2974993
• 摩尔折射率: 92.2597 cm^3
• 极化性: 33.44797 Å^3
• 极化表面积: 100.42 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: 3
• Log P: 0.92
• LOG S: -2.38
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 5