4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 553811
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H29N7O/c1-15-17(14-22-20(23-15)27-12-10-24(2)11-13-27)19(28)26-7-4-16(5-8-26)18-21-6-9-25(18)3/h6,9,14,16H,4-5,7-8,10-13H2,1-3H3
• InChIKey: HSAXXNPQIIVADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 4-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7543983
• LogD (pH = 7.4): 0.3786704
• Log P: 0.61102045
• 摩尔折射率: 110.6987 cm^3
• 极化性: 40.946213 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: 0.32
• LOG S: -3.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3