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

• ChemBase编号: 417330
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C23H24N4O/c1-15-4-6-19(7-5-15)23(10-11-23)22(28)27-17(3)20-14-25-21(26-16(20)2)18-8-12-24-13-9-18/h4-9,12-14,17H,10-11H2,1-3H3,(H,27,28)
• InChIKey: PKUUPFHIMRRRQD-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}-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methylphenyl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.744327
• LogD (pH = 7.4): 3.7470195
• Log P: 3.747054
• 摩尔折射率: 119.9404 cm^3
• 极化性: 42.578594 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.35
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5