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

• ChemBase编号: 492215
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H19N7O/c26-18(14-10-20-17(21-11-14)13-5-4-7-19-9-13)22-12-16-24-23-15-6-2-1-3-8-25(15)16/h4-5,7,9-11H,1-3,6,8,12H2,(H,22,26)
• InChIKey: QVTNISUVONBABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-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: 12.942736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28859112
• LogD (pH = 7.4): 0.29718184
• Log P: 0.29729375
• 摩尔折射率: 108.4969 cm^3
• 极化性: 36.46255 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4