N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cycloheptanecarboxamide

• ChemBase编号: 737131
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(ncc(c1C)C(NC(=O)C1CCCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(C1CCCCCC1)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H26N4O/c1-14-18(13-22-19(23-14)16-9-11-21-12-10-16)15(2)24-20(25)17-7-5-3-4-6-8-17/h9-13,15,17H,3-8H2,1-2H3,(H,24,25)
• InChIKey: KQNVRWOMJXRLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cycloheptanecarboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cycloheptanecarboxamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.240992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.178416
• LogD (pH = 7.4): 3.181108
• Log P: 3.1811423
• 摩尔折射率: 108.7072 cm^3
• 极化性: 38.578144 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.01
• LOG S: -4.24
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4