2-(dimethylamino)-7-[(4-methyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 387547
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1nc(c[nH]1)C)CC2)N(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C15H22N6O/c1-10-8-16-13(17-10)9-21-6-4-11-12(5-7-21)18-15(20(2)3)19-14(11)22/h8H,4-7,9H2,1-3H3,(H,16,17)(H,18,19,22)
• InChIKey: WRNBOIUXTUTNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(4-methyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(4-methyl-1H-imidazol-2-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(4-methyl-1H-imidazol-2-yl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.024177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3894033
• LogD (pH = 7.4): -0.84724486
• Log P: -0.7016813
• 摩尔折射率: 86.2842 cm^3
• 极化性: 32.076725 Å^3
• 极化表面积: 76.62 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: -0.27
• LOG S: -2.48
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3