N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 550879
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cc3c(n2C)c(C)ccc3)nc(c1)C
• InChI: InChI=1S/C18H20N4O/c1-11-6-5-7-14-9-15(22(4)17(11)14)18(23)19-10-16-20-12(2)8-13(3)21-16/h5-9H,10H2,1-4H3,(H,19,23)
• InChIKey: OYRWPXCOXHDLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.799232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3835795
• LogD (pH = 7.4): 2.3838778
• Log P: 2.3838816
• 摩尔折射率: 90.9056 cm^3
• 极化性: 35.074306 Å^3
• 极化表面积: 59.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.22
• 极化表面积: 59.81 Å^2