4-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 848893
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H31N5O2/c1-16-19(13-22-15-23-16)21(28)25-11-6-18(7-12-25)26-10-4-5-17(14-26)20(27)24-8-2-3-9-24/h13,15,17-18H,2-12,14H2,1H3
• InChIKey: MXCRKFJSVBEPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 1'-[(4-methylpyrimidin-5-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5829496
• LogD (pH = 7.4): -2.239182
• Log P: -0.21887073
• 摩尔折射率: 109.0212 cm^3
• 极化性: 41.327602 Å^3
• 极化表面积: 69.64 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: -0.03
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3