5-({4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine

• ChemBase编号: 465376
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(CC(C2CCN(Cc3cnc(nc3)C)CC2)CC1)CC(C)(C)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H34N4/c1-16-21-11-17(12-22-16)13-23-8-5-18(6-9-23)19-7-10-24(14-19)15-20(2,3)4/h11-12,18-19H,5-10,13-15H2,1-4H3
• InChIKey: BJZMCKQEYWPZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine
• IUPAC传统名: 5-({4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine
• 别名: 5-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0428813
• LogD (pH = 7.4): -0.76063246
• Log P: 2.8674486
• 摩尔折射率: 101.7188 cm^3
• 极化性: 39.542603 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.57
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5