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

• ChemBase编号: 461205
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C18H22N6O/c1-11-20-14-6-8-24(2)7-5-13(14)17(21-11)19-10-12-3-4-15-16(9-12)23-18(25)22-15/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,21)(H2,22,23,25)
• InChIKey: VZHODMYCMGGHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.70504
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5527802
• LogD (pH = 7.4): 1.2919688
• Log P: 2.1507473
• 摩尔折射率: 102.4329 cm^3
• 极化性: 36.157368 Å^3
• 极化表面积: 82.18 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: 1.74
• LOG S: -3.15
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3