5-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 644782
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc2c1CCNCC2)N)C
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N7O/c1-24-14-4-3-11(9-15(14)25(2)18(24)26)10-21-16-12-5-7-20-8-6-13(12)22-17(19)23-16/h3-4,9,20H,5-8,10H2,1-2H3,(H3,19,21,22,23)
• InChIKey: KNXNWYCCDIDWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 17.595009
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8097343
• LogD (pH = 7.4): -1.3078862
• Log P: 0.8701886
• 摩尔折射率: 103.392 cm^3
• 极化性: 37.3789 Å^3
• 极化表面积: 99.41 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: 1.02
• LOG S: -2.65
• 极化表面积: 102.79 Å^2
• 可自由旋转的化学键: 3