4,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 621148
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H33N5O/c1-16-14-17(2)23-21(22-16)25-12-7-19(8-13-25)26-11-5-6-18(15-26)20(27)24-9-3-4-10-24/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: AGWRVDQRYOWNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(4,6-dimethylpyrimidin-2-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): -2.0440066
• LogD (pH = 7.4): -0.61866516
• Log P: 1.4013369
• 摩尔折射率: 109.1155 cm^3
• 极化性: 41.378044 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: 3.07
• LOG S: -4.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3