5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 860398
• 分子式: C21H20N6S
• 平均质量: 388.4887
• 单一同位素质量: 388.14701567
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)Cc1nc2c(s1)CCCC2
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H20N6S/c22-21-23-10-15(11-24-21)20-19(14-6-2-1-3-7-14)25-13-27(20)12-18-26-16-8-4-5-9-17(16)28-18/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H2,22,23,24)
• InChIKey: OKDKXGXUGRHTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 5-[5-phenyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]pyrimidin-2-amine
• 别名: 5-[4-phenyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.58413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3701057
• LogD (pH = 7.4): 3.5178204
• Log P: 3.5201457
• 摩尔折射率: 111.1426 cm^3
• 极化性: 44.002846 Å^3
• 极化表面积: 82.51 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: 1
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4