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

• ChemBase编号: 747603
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)NC(c2c(nc(nc2)N(C2CCCCC2)C)C)C)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(21-17(25)19(12-24)9-10-19)16-11-20-18(22-14(16)2)23(3)15-7-5-4-6-8-15/h11,13,15,24H,4-10,12H2,1-3H3,(H,21,25)
• InChIKey: LLBSPAPOHLSRCZ-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)-1-(hydroxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1-(hydroxymethyl)cyclopropane-1-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1-(hydroxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.690721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1747336
• LogD (pH = 7.4): 2.1833248
• Log P: 2.1834354
• 摩尔折射率: 98.7135 cm^3
• 极化性: 37.5992 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6