2-cyclopropyl-4-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 433545
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-15-18(14-23-20(24-15)17-9-10-17)21(26)22-11-5-13-25-12-4-7-16-6-2-3-8-19(16)25/h2-3,6,8,14,17H,4-5,7,9-13H2,1H3,(H,22,26)
• InChIKey: HRRIIVNELWZEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7145588
• LogD (pH = 7.4): 3.0010178
• Log P: 3.0062208
• 摩尔折射率: 104.6061 cm^3
• 极化性: 38.834038 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6