N4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 751714
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc(cc2)n2cncn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N8/c1-12(13-2-4-14(5-3-13)26-11-21-10-22-26)23-17-15-6-8-20-9-7-16(15)24-18(19)25-17/h2-5,10-12,20H,6-9H2,1H3,(H3,19,23,24,25)
• InChIKey: ZRMKAZUXFKKKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.575207
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.241555
• LogD (pH = 7.4): -0.7529047
• Log P: 1.4239001
• 摩尔折射率: 105.178 cm^3
• 极化性: 38.286156 Å^3
• 极化表面积: 106.57 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: 3
• Log P: 1.23
• LOG S: -1.8
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 4