4,5-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 528211
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H33N5O/c1-16-17(2)22-15-23-20(16)24-12-7-19(8-13-24)26-11-5-6-18(14-26)21(27)25-9-3-4-10-25/h15,18-19H,3-14H2,1-2H3
• InChIKey: NGMGQCHAJXNUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(5,6-dimethylpyrimidin-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): -2.1136076
• LogD (pH = 7.4): -0.4249712
• Log P: 1.6990596
• 摩尔折射率: 109.9327 cm^3
• 极化性: 41.37552 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: 2.01
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3