N-(3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase编号: 663232
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCNC(=O)c1ccc(cc1)C)CC2)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-6-16(7-5-14)20(27)22-11-8-19(26)25-12-9-17-18(10-13-25)23-15(2)24(3)21(17)28/h4-7H,8-13H2,1-3H3,(H,22,27)
• InChIKey: QOUSSPVLRBQEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-oxopropyl)-4-methylbenzamide
• IUPAC传统名: N-(3-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-oxopropyl)-4-methylbenzamide
• 别名: N-[3-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2866885
• LogD (pH = 7.4): 0.28669828
• Log P: 0.2866984
• 摩尔折射率: 108.3127 cm^3
• 极化性: 40.329826 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4