4-chloro-N,N-dimethyl-5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

• ChemBase编号: 746089
• 分子式: C13H17ClN4OS
• 平均质量: 312.81828
• 单一同位素质量: 312.08115986
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(ccn1)C[C@H]1OCCC1
• Canonical SMILES: Clc1nc(sc1c1nccn1C[C@@H]1CCCO1)N(C)C
• InChI: InChI=1S/C13H17ClN4OS/c1-17(2)13-16-11(14)10(20-13)12-15-5-6-18(12)8-9-4-3-7-19-9/h5-6,9H,3-4,7-8H2,1-2H3/t9-/m0/s1
• InChIKey: BOGANFOIYPSJTB-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}-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): 2.648967
• LogD (pH = 7.4): 2.7915862
• Log P: 2.7938256
• 摩尔折射率: 92.0263 cm^3
• 极化性: 31.117374 Å^3
• 极化表面积: 43.18 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: 0.0
• LOG S: -1.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4