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

• ChemBase编号: 502884
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(nc(c(C(=O)NCc2ncc(nc2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H18N6O/c1-9-5-16-11(6-15-9)7-17-13(21)12-8-18-14(20(3)4)19-10(12)2/h5-6,8H,7H2,1-4H3,(H,17,21)
• InChIKey: RFCCXWVTPIZXDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45678326
• LogD (pH = 7.4): -0.4557906
• Log P: -0.45577782
• 摩尔折射率: 80.0316 cm^3
• 极化性: 29.398245 Å^3
• 极化表面积: 83.9 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: 0.76
• LOG S: -1.94
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4