2-cyclopropyl-N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 478202
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-12(22(2)14-6-4-3-5-7-14)10-20-17(23)15-11-19-16(13-8-9-13)21-18(15)24/h3-7,11-13H,8-10H2,1-2H3,(H,20,23)(H,19,21,24)
• InChIKey: CYJDAPCBDQECRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-[methyl(phenyl)amino]propyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5572473
• LogD (pH = 7.4): 1.5897312
• Log P: 1.6010286
• 摩尔折射率: 92.4785 cm^3
• 极化性: 35.018276 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.87
• LOG S: -2.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6