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

• ChemBase编号: 341188
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nc(c(cn1)C(NC(=O)C1CCN(CC1)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C21H35N5O/c1-15(23-20(27)17-10-12-25(3)13-11-17)19-14-22-21(24-16(19)2)26(4)18-8-6-5-7-9-18/h14-15,17-18H,5-13H2,1-4H3,(H,23,27)
• InChIKey: YVHRDSHNDANFLK-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-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1-methylpiperidine-4-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5493008
• LogD (pH = 7.4): 1.0905454
• Log P: 2.615022
• 摩尔折射率: 110.7649 cm^3
• 极化性: 42.17967 Å^3
• 极化表面积: 61.36 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: 2.08
• LOG S: -4.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5