N,6-dimethyl-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 588776
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(nc(cc1N(Cc1cscc1)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(Cc1cscc1)C
• InChI: InChI=1S/C15H20N4OS/c1-12-9-14(18(2)10-13-3-8-21-11-13)17-15(16-12)19-4-6-20-7-5-19/h3,8-9,11H,4-7,10H2,1-2H3
• InChIKey: AKMYSJRAZBUUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
• 别名: N,6-dimethyl-2-morpholin-4-yl-N-(3-thienylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2454876
• LogD (pH = 7.4): 2.556397
• Log P: 2.9568515
• 摩尔折射率: 87.2234 cm^3
• 极化性: 31.848104 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: 3.07
• LOG S: -4.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4