2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 678960
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(CC(=O)N2CC(CCc3ccc(cc3)OC)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H30N4O2/c1-15-20(16(2)25-22(23)24-15)13-21(27)26-12-4-5-18(14-26)7-6-17-8-10-19(28-3)11-9-17/h8-11,18H,4-7,12-14H2,1-3H3,(H2,23,24,25)
• InChIKey: QEEGLTTYZKUAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 5-(2-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3499453
• LogD (pH = 7.4): 2.5184548
• Log P: 2.5211027
• 摩尔折射率: 111.8487 cm^3
• 极化性: 42.29133 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6