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

• ChemBase编号: 847982
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(19-13-24-21(25-14-19)18-8-4-10-23-12-18)26-20-9-5-11-27(16-20)15-17-6-2-1-3-7-17/h4,8,10,12-14,17,20H,1-3,5-7,9,11,15-16H2,(H,26,28)
• InChIKey: JJCBNSIAJQVFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.189651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62237203
• LogD (pH = 7.4): 1.056634
• Log P: 2.6283832
• 摩尔折射率: 120.9269 cm^3
• 极化性: 42.928665 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5