N,4-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 689760
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-7-4-5-8-15(13)21-9-6-10-22(12-11-21)17(23)16-14(2)20-18(19-3)24-16/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20)
• InChIKey: XVRNVECBMOBOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.840529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5356154
• LogD (pH = 7.4): 2.6606388
• Log P: 2.6624897
• 摩尔折射率: 100.6361 cm^3
• 极化性: 36.67301 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.88
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3