N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 543948
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1nc(N(Cc2cccc(c2)c2nnn[nH]2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N8/c1-12-20-16-7-9-19-8-6-15(16)18(21-12)26(2)11-13-4-3-5-14(10-13)17-22-24-25-23-17/h3-5,10,19H,6-9,11H2,1-2H3,(H,22,23,24,25)
• InChIKey: HBHJLHLCASAIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,2-dimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 4.1665473
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45570293
• LogD (pH = 7.4): 0.5558066
• Log P: 0.55221385
• 摩尔折射率: 114.7984 cm^3
• 极化性: 38.054234 Å^3
• 极化表面积: 95.51 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: 2
• Log P: 1.76
• LOG S: -2.25
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4