2-cyclopropyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 774185
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H26N4O2/c1-21(2,25-10-9-14-5-3-4-6-16(14)12-25)13-23-19(26)17-11-22-18(15-7-8-15)24-20(17)27/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: KFJIDLCBJSQMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.034124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9538106
• LogD (pH = 7.4): 0.80835754
• Log P: 1.4063572
• 摩尔折射率: 104.5404 cm^3
• 极化性: 40.113815 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5