N4-(1H-imidazol-2-ylmethyl)-N4-methyl-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 398639
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: c1(nc(nc2c1CCN(c1ncccn1)CC2)N)N(Cc1ncc[nH]1)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N(Cc1ncc[nH]1)C)c1ncccn1
• InChI: InChI=1S/C17H21N9/c1-25(11-14-19-7-8-20-14)15-12-3-9-26(17-21-5-2-6-22-17)10-4-13(12)23-16(18)24-15/h2,5-8H,3-4,9-11H2,1H3,(H,19,20)(H2,18,23,24)
• InChIKey: TUMVQVLPVSVUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-7-(pyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(1H-imidazol-2-ylmethyl)-N~4~-methyl-7-pyrimidin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.608428
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.9377926
• LogD (pH = 7.4): 0.9623325
• Log P: 1.2274323
• 摩尔折射率: 102.1435 cm^3
• 极化性: 36.35682 Å^3
• 极化表面积: 112.74 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: 2
• Log P: 1.05
• LOG S: -2.66
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4