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

• ChemBase编号: 594530
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(ncc(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cn1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cnc(nc1)c1cccnc1)c[nH]2
• InChI: InChI=1S/C21H19N5O2/c1-28-17-4-5-19-18(9-17)14(11-24-19)6-8-23-21(27)16-12-25-20(26-13-16)15-3-2-7-22-10-15/h2-5,7,9-13,24H,6,8H2,1H3,(H,23,27)
• InChIKey: GVHWDLLOEQQRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0924888
• LogD (pH = 7.4): 2.100703
• Log P: 2.1008098
• 摩尔折射率: 116.8689 cm^3
• 极化性: 41.759193 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6