6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 413852
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(sc2c1CCCC2)C(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H18N4OS/c1-9(17-12-7-13(19-2)16-8-15-12)14-18-10-5-3-4-6-11(10)20-14/h7-9H,3-6H2,1-2H3,(H,15,16,17)
• InChIKey: FYYGCGBOGRIAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.933274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.958324
• LogD (pH = 7.4): 3.0364692
• Log P: 3.0375636
• 摩尔折射率: 80.6447 cm^3
• 极化性: 29.75116 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.99
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4