({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine

• ChemBase编号: 712481
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)C1N(c2nc(nc(c2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nc(C)nc(c1)N1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N5S/c1-13-20-14(12-23(2)3)11-18(21-13)24-10-6-8-16(24)19-22-15-7-4-5-9-17(15)25-19/h4-5,7,9,11,16H,6,8,10,12H2,1-3H3
• InChIKey: CBHBOXSFYLOIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• 别名: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4393349
• LogD (pH = 7.4): 3.8457434
• Log P: 4.009694
• 摩尔折射率: 102.4059 cm^3
• 极化性: 40.01962 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.26
• LOG S: -3.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4