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

• ChemBase编号: 510611
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(C(=O)N3CCN(CC3)C)CC2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H29N7O/c1-15-17(14-25(3)23-15)18-4-7-21-20(22-18)27-8-5-16(6-9-27)19(28)26-12-10-24(2)11-13-26/h4,7,14,16H,5-6,8-13H2,1-3H3
• InChIKey: OENGYCPNGTVKJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4575042
• LogD (pH = 7.4): 0.86198044
• Log P: 0.989511
• 摩尔折射率: 121.4036 cm^3
• 极化性: 42.49966 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.5
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3