N,N-dimethyl-5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 349750
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2sc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H25N5S/c1-13-6-4-8-16-17(13)22-18(21-16)14-7-5-9-24(11-14)12-15-10-20-19(25-15)23(2)3/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: QEKITBDCPHQYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.75998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5013111
• LogD (pH = 7.4): 2.5675125
• Log P: 3.8465226
• 摩尔折射率: 103.5297 cm^3
• 极化性: 40.361908 Å^3
• 极化表面积: 48.05 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: 2.42
• LOG S: -2.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4