N-[(6-chloropyridin-3-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 728591
• 分子式: C14H16ClN5O
• 平均质量: 305.76274
• 单一同位素质量: 305.10433784
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C14H16ClN5O/c1-3-16-14-18-7-11(8-19-14)13(21)20(2)9-10-4-5-12(15)17-6-10/h4-8H,3,9H2,1-2H3,(H,16,18,19)
• InChIKey: MVCSMLXQNONJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.321074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1870266
• LogD (pH = 7.4): 1.1871213
• Log P: 1.1871226
• 摩尔折射率: 84.8043 cm^3
• 极化性: 30.54761 Å^3
• 极化表面积: 71.01 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: 1
• Log P: -0.08
• LOG S: -2.67
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5