1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 580393
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1CC(CC1)(CN1CCCCC1)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-2-17-14-18(22-19(21-17)24-10-12-27-13-11-24)25-9-6-20(26,16-25)15-23-7-4-3-5-8-23/h14,26H,2-13,15-16H2,1H3
• InChIKey: BHZXABTXTRXTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6559572
• LogD (pH = 7.4): 0.12124857
• Log P: 2.2033515
• 摩尔折射率: 109.0415 cm^3
• 极化性: 40.860947 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.9
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5