3-{[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 566040
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C21H22N4O2/c26-20-15(10-14-3-1-2-4-17(14)23-20)11-25-8-7-16-18(12-25)22-19(24-21(16)27)9-13-5-6-13/h1-4,10,13H,5-9,11-12H2,(H,23,26)(H,22,24,27)
• InChIKey: VIAIJTUFNOYNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.189976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13997614
• LogD (pH = 7.4): 1.368458
• Log P: 1.4757394
• 摩尔折射率: 106.1888 cm^3
• 极化性: 39.284733 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4