2,3-dimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 676342
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c3NCCCc3ccc1)CC2)C)C
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-22-17-9-12-24(11-8-15(17)19(25)23(13)2)20(26)16-7-3-5-14-6-4-10-21-18(14)16/h3,5,7,21H,4,6,8-12H2,1-2H3
• InChIKey: VOORUXFGYHJGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 19.352858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2473555
• LogD (pH = 7.4): 1.2487648
• Log P: 1.2487828
• 摩尔折射率: 103.873 cm^3
• 极化性: 37.67912 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1