6-(1-methylpiperidin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 601815
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1c(ncnc1NCC(N1CCOCC1)c1cnccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H30N6O/c1-26-7-4-17(5-8-26)19-13-21(25-16-24-19)23-15-20(18-3-2-6-22-14-18)27-9-11-28-12-10-27/h2-3,6,13-14,16-17,20H,4-5,7-12,15H2,1H3,(H,23,24,25)
• InChIKey: STOPFQSBXVKPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methylpiperidin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(1-methylpiperidin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(1-methylpiperidin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.452425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4771838
• LogD (pH = 7.4): -0.1141022
• Log P: 1.101679
• 摩尔折射率: 112.7669 cm^3
• 极化性: 42.673424 Å^3
• 极化表面积: 66.41 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.81
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6