3-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-N,N-dimethylbenzamide

• ChemBase编号: 610725
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Nc1nc(NCc2cccc(c2)C(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6O/c1-24(2)17(25)13-5-3-4-12(10-13)11-21-16-14-6-8-20-9-7-15(14)22-18(19)23-16/h3-5,10,20H,6-9,11H2,1-2H3,(H3,19,21,22,23)
• InChIKey: ZAFDXHNCQMYPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7739081
• LogD (pH = 7.4): -1.2720565
• Log P: 0.9060187
• 摩尔折射率: 102.0952 cm^3
• 极化性: 36.770638 Å^3
• 极化表面积: 96.17 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: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.98
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4