2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 696949
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1n2c(nn1)CCNCC2)C
• Canonical SMILES: CC(c1nnc2n1CCNCC2)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C16H20N8O/c1-10-13(24-8-3-5-18-16(24)20-10)15(25)19-11(2)14-22-21-12-4-6-17-7-9-23(12)14/h3,5,8,11,17H,4,6-7,9H2,1-2H3,(H,19,25)
• InChIKey: ICIVMBBGKVGCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.74897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8881197
• LogD (pH = 7.4): -3.4030123
• Log P: -1.8588562
• 摩尔折射率: 95.0403 cm^3
• 极化性: 34.286697 Å^3
• 极化表面积: 102.03 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.43
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 3