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

• ChemBase编号: 536405
• 分子式: C18H23ClN6S
• 平均质量: 390.93342
• 单一同位素质量: 390.13934345
• SMILES: n1c(sc(c1Cl)CN(Cc1ccncc1)CCCn1cncc1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN(Cc1ccncc1)CCCn1ccnc1)C
• InChI: InChI=1S/C18H23ClN6S/c1-23(2)18-22-17(19)16(26-18)13-25(12-15-4-6-20-7-5-15)10-3-9-24-11-8-21-14-24/h4-8,11,14H,3,9-10,12-13H2,1-2H3
• InChIKey: LNZVTEZQLFTYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71167403
• LogD (pH = 7.4): 2.5692227
• Log P: 2.7960777
• 摩尔折射率: 108.6228 cm^3
• 极化性: 40.637814 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9