N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 361387
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(cc(ncn1)N(Cc1c(ccs1)C)C)N1CCOCC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCOCC1)Cc1sccc1C
• InChI: InChI=1S/C15H20N4OS/c1-12-3-8-21-13(12)10-18(2)14-9-15(17-11-16-14)19-4-6-20-7-5-19/h3,8-9,11H,4-7,10H2,1-2H3
• InChIKey: GVPVAJHKZMYJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.110997
• LogD (pH = 7.4): 3.281033
• Log P: 3.3870137
• 摩尔折射率: 87.8247 cm^3
• 极化性: 31.840736 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4