{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 638998
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(c(sc1)CCN(Cc1cnc(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-14-18(25-13-22-14)8-9-23(2)12-15-10-20-19(21-11-15)16-4-6-17(24-3)7-5-16/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: LQMYIPQDIHYIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47793496
• LogD (pH = 7.4): 2.264542
• Log P: 3.0627365
• 摩尔折射率: 112.2013 cm^3
• 极化性: 39.262043 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7