1-(2-methyl-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 858350
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-12-3-4-14(11-17(12)25-10-7-21-20(25)28)19(27)24-8-5-15-16(6-9-24)22-13(2)23-18(15)26/h3-4,11H,5-10H2,1-2H3,(H,21,28)(H,22,23,26)
• InChIKey: VZFJEMFXSDEFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)imidazolidin-2-one
• 别名: 2-methyl-7-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24840376
• LogD (pH = 7.4): -0.25395426
• Log P: -0.24832514
• 摩尔折射率: 105.4964 cm^3
• 极化性: 38.9105 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.82
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2