4-chloro-5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 434980
• 分子式: C16H27ClN4S
• 平均质量: 342.93038
• 单一同位素质量: 342.16449556
• SMILES: n1c(sc(c1Cl)CN1CCN(C2CCCC2)CCC1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C16H27ClN4S/c1-19(2)16-18-15(17)14(22-16)12-20-8-5-9-21(11-10-20)13-6-3-4-7-13/h13H,3-12H2,1-2H3
• InChIKey: AGIGAJVKOKFPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21760783
• LogD (pH = 7.4): 1.6025102
• Log P: 3.5841718
• 摩尔折射率: 96.6899 cm^3
• 极化性: 36.724503 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 2.08
• LOG S: -2.47
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4