2-cyclopropyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 817451
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(nc(nc1)C1CC1)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C16H19N5O3/c1-9-7-10(2)21(16(24)19-9)6-5-17-14(22)12-8-18-13(11-3-4-11)20-15(12)23/h7-8,11H,3-6H2,1-2H3,(H,17,22)(H,18,20,23)
• InChIKey: VEXLUZMQCZSYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.89757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4598519
• LogD (pH = 7.4): 1.4597216
• Log P: 1.4598557
• 摩尔折射率: 89.3175 cm^3
• 极化性: 32.487175 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.45
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5