N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanecarboxamide

• ChemBase编号: 713176
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(c(cn1)C(NC(=O)C1CC1)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N4O/c1-12(20-17(23)14-9-10-14)16-11-19-18(21-13(16)2)22(3)15-7-5-4-6-8-15/h11-12,14-15H,4-10H2,1-3H3,(H,20,23)
• InChIKey: VBHWXVUZAYQZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanecarboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanecarboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8994904
• LogD (pH = 7.4): 2.9080815
• Log P: 2.9081924
• 摩尔折射率: 92.4378 cm^3
• 极化性: 35.128777 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5