N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine

• ChemBase编号: 510724
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c2c(OC)cccc2)ncc(CN(C2CCSCC2)C)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(C1CCSCC1)C
• InChI: InChI=1S/C18H23N3OS/c1-21(15-7-9-23-10-8-15)13-14-11-19-18(20-12-14)16-5-3-4-6-17(16)22-2/h3-6,11-12,15H,7-10,13H2,1-2H3
• InChIKey: PLNAUVPUYKTDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine
• 别名: N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03899246
• LogD (pH = 7.4): 1.7281377
• Log P: 2.944213
• 摩尔折射率: 107.5924 cm^3
• 极化性: 38.100807 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.9
• LOG S: -3.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5