7-{3-[(dimethylamino)methyl]benzoyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 522130
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(CN(C)C)ccc1)CC2)C)C
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18-9-11-24(10-8-17(18)20(26)23(14)4)19(25)16-7-5-6-15(12-16)13-22(2)3/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: ZOEFMICQIAHCEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1224828
• LogD (pH = 7.4): -0.35003072
• Log P: 0.5829443
• 摩尔折射率: 104.3113 cm^3
• 极化性: 38.859173 Å^3
• 极化表面积: 56.22 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: 0
• Log P: -0.01
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3