5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 850234
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(26-20(21-2)22-14)19(25)24-9-5-8-23(10-11-24)17-12-15-6-3-4-7-16(15)13-17/h3-4,6-7,17H,5,8-13H2,1-2H3,(H,21,22)
• InChIKey: JYNRVPKZLCXPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14456926
• LogD (pH = 7.4): 1.6244344
• Log P: 2.370738
• 摩尔折射率: 107.4438 cm^3
• 极化性: 39.928314 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3