4-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 855773
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13-16(10-22-20(21)24-13)19(27)26-9-5-8-15(12-26)18-17(11-23-25-18)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,23,25)(H2,21,22,24)
• InChIKey: HYZOHAIXVPYFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.228953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4330858
• LogD (pH = 7.4): 1.4351345
• Log P: 1.4351608
• 摩尔折射率: 106.2969 cm^3
• 极化性: 40.10551 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3