4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 856565
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(C(=O)c3ncccc3)CCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-14-16(13-25(2)24-14)17-8-10-22-20(23-17)26-11-5-6-15(12-26)19(27)18-7-3-4-9-21-18/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3
• InChIKey: KNTDDRXEXVGPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: {1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.137303
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.578051
• LogD (pH = 7.4): 2.580278
• Log P: 2.5803063
• 摩尔折射率: 114.8721 cm^3
• 极化性: 40.039803 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4