dimethyl[1-(pyridin-2-yl)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl]amine

• ChemBase编号: 374673
• 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(CC(c2ncccc2)N(C)C)ccn1
• Canonical SMILES: CN(C(c1ccccn1)Cn1ccnc1c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H23N5S/c1-23(2)16(14-7-5-6-10-20-14)13-24-12-11-21-18(24)19-22-15-8-3-4-9-17(15)25-19/h5-7,10-12,16H,3-4,8-9,13H2,1-2H3
• InChIKey: ODGCVOVRHOEWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(pyridin-2-yl)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl]amine
• IUPAC传统名: dimethyl[1-(pyridin-2-yl)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]ethyl]amine
• 别名: N,N-dimethyl-1-pyridin-2-yl-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4405291
• LogD (pH = 7.4): 3.089631
• Log P: 3.4170427
• 摩尔折射率: 120.8793 cm^3
• 极化性: 38.505074 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5