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

• ChemBase编号: 325232
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1CCC(NCC2OCCOC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C20H33N5O2/c1-2-16-13-19(23-20(22-16)25-7-3-4-8-25)24-9-5-17(6-10-24)21-14-18-15-26-11-12-27-18/h13,17-18,21H,2-12,14-15H2,1H3
• InChIKey: ZKIORQAAXSAZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6462247
• LogD (pH = 7.4): -0.3944133
• Log P: 2.2148194
• 摩尔折射率: 108.543 cm^3
• 极化性: 40.93275 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.98
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6