N-[2-(1H-indol-3-yl)ethyl]-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 818269
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cnccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ncncc1C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-16-20(13-24-15-26-16)22(28)27(14-17-5-4-9-23-11-17)10-8-18-12-25-21-7-3-2-6-19(18)21/h2-7,9,11-13,15,25H,8,10,14H2,1H3
• InChIKey: VFKFGZRHPAVBII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0255094
• LogD (pH = 7.4): 2.0967853
• Log P: 2.097795
• 摩尔折射率: 109.0954 cm^3
• 极化性: 42.16457 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6