2-cyclopropyl-6-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 680242
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H23N3O2/c1-12(15-9-6-13-4-2-3-5-16(13)10-15)22-19(24)17-11-21-18(14-7-8-14)23-20(17)25/h6,9-12,14H,2-5,7-8H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: PGQXPKQDBMOCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8678522
• LogD (pH = 7.4): 2.857266
• Log P: 2.8679912
• 摩尔折射率: 96.0557 cm^3
• 极化性: 36.667686 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4