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

• ChemBase编号: 405340
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(c(cn1)C(NC(=O)C(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(C(C)C)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H30N4O/c1-12(2)17(23)20-13(3)16-11-19-18(21-14(16)4)22(5)15-9-7-6-8-10-15/h11-13,15H,6-10H2,1-5H3,(H,20,23)
• InChIKey: BTUHZENMJDAOKY-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)-2-methylpropanamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-methylpropanamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.330267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3632164
• LogD (pH = 7.4): 3.3718076
• Log P: 3.3719182
• 摩尔折射率: 94.24 cm^3
• 极化性: 35.85625 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: 3.03
• LOG S: -5.1
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4