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

• ChemBase编号: 738772
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(ncc(C(=O)NCc2c3c([nH]cc3)ccc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H15N5O/c25-19(24-10-13-3-1-5-17-16(13)6-8-21-17)15-11-22-18(23-12-15)14-4-2-7-20-9-14/h1-9,11-12,21H,10H2,(H,24,25)
• InChIKey: JRRVHYWCNFGXGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.031805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0142741
• LogD (pH = 7.4): 2.0224876
• Log P: 2.0225945
• 摩尔折射率: 105.6507 cm^3
• 极化性: 37.41305 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4