4-chloro-5-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 323550
• 分子式: C14H20ClN5S
• 平均质量: 325.8601
• 单一同位素质量: 325.11279435
• SMILES: n1c(sc(c1Cl)CN(C1CC1)Cc1n(ccn1)C)N(C)C
• Canonical SMILES: Clc1nc(sc1CN(C1CC1)Cc1nccn1C)N(C)C
• InChI: InChI=1S/C14H20ClN5S/c1-18(2)14-17-13(15)11(21-14)8-20(10-4-5-10)9-12-16-6-7-19(12)3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: PJOZGLXVDSMGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}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): 2.0790846
• LogD (pH = 7.4): 2.670142
• Log P: 2.6908007
• 摩尔折射率: 88.3635 cm^3
• 极化性: 33.077564 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.61
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6