N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 639669
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2cnccc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-2-7-18-17(13-22-15-24-18)20(26)23-14-19(16-8-6-9-21-12-16)25-10-4-3-5-11-25/h6,8-9,12-13,15,19H,2-5,7,10-11,14H2,1H3,(H,23,26)
• InChIKey: GFVLMBYECCNBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.177218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09960249
• LogD (pH = 7.4): 1.5134735
• Log P: 1.8361049
• 摩尔折射率: 102.8038 cm^3
• 极化性: 39.201603 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.41
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7