N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 505433
• 分子式: C17H19ClN6
• 平均质量: 342.82596
• 单一同位素质量: 342.13597232
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H19ClN6/c1-24(9-16-22-14-3-2-11(18)8-15(14)23-16)17-12-4-6-19-7-5-13(12)20-10-21-17/h2-3,8,10,19H,4-7,9H2,1H3,(H,22,23)
• InChIKey: AWNBULRSINOWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 11.375084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9034645
• LogD (pH = 7.4): 0.27833867
• Log P: 2.2206664
• 摩尔折射率: 95.8541 cm^3
• 极化性: 37.137554 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.65
• LOG S: -2.1
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3