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

• ChemBase编号: 839586
• 分子式: C15H19ClN4S
• 平均质量: 322.85616
• 单一同位素质量: 322.10189531
• SMILES: n1c(sc(c1Cl)CN(C1CC1)Cc1ccncc1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN(C1CC1)Cc1ccncc1)N(C)C
• InChI: InChI=1S/C15H19ClN4S/c1-19(2)15-18-14(16)13(21-15)10-20(12-3-4-12)9-11-5-7-17-8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
• InChIKey: DLDNPNVDEMARGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[cyclopropyl(pyridin-4-ylmethyl)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): 2.222826
• LogD (pH = 7.4): 3.239434
• Log P: 3.2947557
• 摩尔折射率: 89.0281 cm^3
• 极化性: 33.575176 Å^3
• 极化表面积: 32.26 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: 1.64
• LOG S: -0.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6