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

• ChemBase编号: 342591
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(nnc1CCNC(=O)c1cc(cnc1)C)CCNCC2
• Canonical SMILES: Cc1cncc(c1)C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C15H20N6O/c1-11-8-12(10-17-9-11)15(22)18-5-3-14-20-19-13-2-4-16-6-7-21(13)14/h8-10,16H,2-7H2,1H3,(H,18,22)
• InChIKey: DOMDCZHFAYCUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8297977
• LogD (pH = 7.4): -2.3368273
• Log P: -0.7802791
• 摩尔折射率: 84.9295 cm^3
• 极化性: 31.268433 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.31
• LOG S: -2.44
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4