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

• ChemBase编号: 697384
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n12c(nnc1CCCCC2)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H19N7/c1-2-6-15-22-23-16(24(15)10-3-1)12-20-17-19-9-7-14(21-17)13-5-4-8-18-11-13/h4-5,7-9,11H,1-3,6,10,12H2,(H,19,20,21)
• InChIKey: LENLKESWNUCVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.407831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1718862
• LogD (pH = 7.4): 1.1979595
• Log P: 1.1983018
• 摩尔折射率: 94.0147 cm^3
• 极化性: 35.420177 Å^3
• 极化表面积: 81.41 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: 1.25
• LOG S: -3.35
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4