2-(pyridin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 473666
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cnc(nc2)c2ccncc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H21N5O/c1-13-8-17(20-19(9-13)14(2)15(3)27-20)10-26-22(28)18-11-24-21(25-12-18)16-4-6-23-7-5-16/h4-9,11-12,27H,10H2,1-3H3,(H,26,28)
• InChIKey: RMOMRNFRDJEAMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.8828 cm^3
• 极化性: 42.705975 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
• Acid pKa: 13.086372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.17678
• LogD (pH = 7.4): 3.1787078
• Log P: 3.178733

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.55