N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 331767
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(ncnc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cncnc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-14-9-18(11-25-23(28)20-12-24-13-26-16(20)3)22-19(10-14)15(2)21(27-22)17-7-5-4-6-8-17/h4-10,12-13,27H,11H2,1-3H3,(H,25,28)
• InChIKey: CSZDRTIYDOPNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6727035
• LogD (pH = 7.4): 3.6727254
• Log P: 3.6727264
• 摩尔折射率: 112.0841 cm^3
• 极化性: 44.316322 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4