1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 646313
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(NCC2OCCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC1CCCO1
• InChI: InChI=1S/C20H33N5O/c1-2-16-14-19(23-20(22-16)25-9-3-4-10-25)24-11-7-17(8-12-24)21-15-18-6-5-13-26-18/h14,17-18,21H,2-13,15H2,1H3
• InChIKey: AJTWGGFMIZVWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(tetrahydrofuran-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0374029
• LogD (pH = 7.4): 0.058019966
• Log P: 2.8391175
• 摩尔折射率: 107.0095 cm^3
• 极化性: 40.231724 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.12
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6