N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 672751
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nc(c(cn2)C)CC)CCC1
• Canonical SMILES: CCc1nc(ncc1C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-3-15-13(2)11-20-18(22-15)21-14-7-6-10-24(12-14)19-23-16-8-4-5-9-17(16)25-19/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3,(H,20,21,22)
• InChIKey: DMZOXYCARFCRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4-ethyl-5-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.398698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7337174
• LogD (pH = 7.4): 4.7462697
• Log P: 4.7464323
• 摩尔折射率: 103.3945 cm^3
• 极化性: 39.54285 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.95
• LOG S: -5.15
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4