3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 652935
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-16-14(2)18(22-19(20)21-16)24-8-6-15(7-9-24)4-5-17(25)23-10-12-26-13-11-23/h15H,3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: BTMVSRBCAYRHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-ethyl-5-methyl-6-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.783287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35249296
• LogD (pH = 7.4): 1.6574224
• Log P: 2.0756142
• 摩尔折射率: 104.6185 cm^3
• 极化性: 38.74359 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5