2-cyclopropyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 834281
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C15H17N5O/c1-9-5-17-12(6-16-9)7-19-15(21)13-8-18-14(11-3-4-11)20-10(13)2/h5-6,8,11H,3-4,7H2,1-2H3,(H,19,21)
• InChIKey: DLPPGBQXJWAEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.363865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10194008
• LogD (pH = 7.4): 0.10205043
• Log P: 0.10205228
• 摩尔折射率: 77.6806 cm^3
• 极化性: 29.285778 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.58
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4