N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 788083
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H21N7/c1-24(10-15-20-13-4-2-3-5-14(13)21-15)16-11-6-8-19-9-7-12(11)22-17(18)23-16/h2-5,19H,6-10H2,1H3,(H,20,21)(H2,18,22,23)
• InChIKey: ASXLMXFVUFOFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(1H-benzimidazol-2-ylmethyl)-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.476201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1227348
• LogD (pH = 7.4): -0.56938463
• Log P: 1.4769533
• 摩尔折射率: 95.6957 cm^3
• 极化性: 36.41481 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -1.64
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3