8-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 701720
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C1c3c(NC(=O)C1)c(OC)ccc3)CC2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H18N4O4/c1-26-14-4-2-3-10-12(7-15(23)21-16(10)14)18(25)22-6-5-11-13(8-22)19-9-20-17(11)24/h2-4,9,12H,5-8H2,1H3,(H,21,23)(H,19,20,24)
• InChIKey: RNXXBNBNDZWQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 8-methoxy-4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-[(8-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.739982
• LogD (pH = 7.4): -0.74407494
• Log P: -0.7399236
• 摩尔折射率: 95.0908 cm^3
• 极化性: 35.089127 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.84
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 2