2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 523339
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C16H23N7O/c1-11-12(9-18-16(19-11)22(2)3)15(24)17-10-14-21-20-13-7-5-4-6-8-23(13)14/h9H,4-8,10H2,1-3H3,(H,17,24)
• InChIKey: YBJNXBXHHOBAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.946768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22247843
• LogD (pH = 7.4): 0.22383344
• Log P: 0.22385085
• 摩尔折射率: 94.2088 cm^3
• 极化性: 33.699978 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4