2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 475665
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC(n1ncnc1)C
• Canonical SMILES: CC(n1cncn1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H22N8/c1-13(26-12-21-11-23-26)10-22-18-15-4-8-20-9-5-16(15)24-17(25-18)14-2-6-19-7-3-14/h2-3,6-7,11-13,20H,4-5,8-10H2,1H3,(H,22,24,25)
• InChIKey: LIXPLRHHLIJGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-4-yl)-N-[2-(1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.32094
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2525935
• LogD (pH = 7.4): -1.0673501
• Log P: 1.0451514
• 摩尔折射率: 123.8039 cm^3
• 极化性: 38.02415 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.45
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5