4-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 365300
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-10(2)17-19-8-13(12(4)21-17)18(24)20-9-15-22-14-7-5-6-11(3)16(14)23-15/h5-8,10H,9H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: QJRVMCJUWOEOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.974317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4403772
• LogD (pH = 7.4): 2.6689012
• Log P: 2.6728594
• 摩尔折射率: 93.006 cm^3
• 极化性: 36.099735 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4