5-ethyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 554408
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(c(cnc1C)CC)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O/c1-3-15-12-20-14(2)22-18(15)21-13-17(16-4-6-19-7-5-16)23-8-10-24-11-9-23/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: ZFYUBSLZJCBYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.682583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5360988
• LogD (pH = 7.4): 1.8738788
• Log P: 1.9188168
• 摩尔折射率: 96.7157 cm^3
• 极化性: 36.275166 Å^3
• 极化表面积: 63.17 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: 2.2
• LOG S: -1.16
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6