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

• ChemBase编号: 349374
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(C1CN(C2CCN(c3nc(ncc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C20H31N5O/c1-16-21-9-6-19(22-16)23-13-7-18(8-14-23)25-12-4-5-17(15-25)20(26)24-10-2-3-11-24/h6,9,17-18H,2-5,7-8,10-15H2,1H3
• InChIKey: DEUCXTHKJUPPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(2-methylpyrimidin-4-yl)-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): -2.5959685
• LogD (pH = 7.4): -0.47015357
• Log P: 1.6759405
• 摩尔折射率: 104.9244 cm^3
• 极化性: 39.61212 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3