N-(1-methoxypropan-2-yl)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 506860
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(C(=O)NC(COC)C)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-11-18(24-19(22-14)17-5-4-8-21-12-17)25-9-6-16(7-10-25)20(26)23-15(2)13-27-3/h4-5,8,11-12,15-16H,6-7,9-10,13H2,1-3H3,(H,23,26)
• InChIKey: IKTQDEVZDLFUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.29532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5197992
• LogD (pH = 7.4): 1.976431
• Log P: 1.9869064
• 摩尔折射率: 115.8732 cm^3
• 极化性: 40.406296 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6