1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 516909
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)Cn2nc(cc2)C)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)Cn1ccc(n1)C)c1cccc(c1)OC
• InChI: InChI=1S/C25H31N5O3S/c1-18-9-11-30(28-18)17-23(31)29-10-5-7-20(16-29)24-22(19-6-4-8-21(14-19)33-3)15-26-25(27-24)34-13-12-32-2/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
• InChIKey: SSCHMLQADSQHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7733312
• LogD (pH = 7.4): 2.7742233
• Log P: 2.7742345
• 摩尔折射率: 145.7021 cm^3
• 极化性: 52.831753 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.53
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7