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

• ChemBase编号: 345105
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2cnccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H24N6O/c29-22(19-14-25-21(26-15-19)17-6-9-23-10-7-17)27-16-20(18-5-4-8-24-13-18)28-11-2-1-3-12-28/h4-10,13-15,20H,1-3,11-12,16H2,(H,27,29)
• InChIKey: ZDQMQPKPTFPLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41870946
• LogD (pH = 7.4): 1.2014792
• Log P: 1.5265191
• 摩尔折射率: 122.2386 cm^3
• 极化性: 43.138145 Å^3
• 极化表面积: 83.9 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.09
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6