N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 469528
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nc(cc(n2)C)NC)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N6S/c1-12-10-16(19-2)23-17(20-12)21-13-6-5-9-24(11-13)18-22-14-7-3-4-8-15(14)25-18/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21,23)
• InChIKey: DNORWQOVLPRBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N~4~,6-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.99981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7775936
• LogD (pH = 7.4): 2.9649239
• Log P: 3.5997107
• 摩尔折射率: 104.2337 cm^3
• 极化性: 38.911182 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4