2-cyclopropyl-6-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 864502
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18(15-12-21-17(14-7-8-14)22-19(15)25)20-9-11-23-10-3-5-13-4-1-2-6-16(13)23/h1-2,4,6,12,14H,3,5,7-11H2,(H,20,24)(H,21,22,25)
• InChIKey: RLUUNOWPBKCSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.44

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.948188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6219825
• LogD (pH = 7.4): 1.6575696
• Log P: 1.6689107
• 摩尔折射率: 95.9703 cm^3
• 极化性: 36.05566 Å^3
• 极化表面积: 73.8 Å^2