2-(ethylamino)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 552285
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H20N6O/c1-4-18-17-19-9-12(10-20-17)16(24)22(2)11-15-21-13-7-5-6-8-14(13)23(15)3/h5-10H,4,11H2,1-3H3,(H,18,19,20)
• InChIKey: OZMFBCHRWXSZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.318859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0703169
• LogD (pH = 7.4): 1.1623528
• Log P: 1.1636738
• 摩尔折射率: 94.2293 cm^3
• 极化性: 35.54699 Å^3
• 极化表面积: 75.94 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: 0.88
• LOG S: -2.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5