N,N-dimethyl-5-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 549462
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(ncc(s1)CNC(c1c(nc(nc1)c1ccncc1)C)C)N(C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H22N6S/c1-12(20-9-15-10-22-18(25-15)24(3)4)16-11-21-17(23-13(16)2)14-5-7-19-8-6-14/h5-8,10-12,20H,9H2,1-4H3
• InChIKey: NIXBAHBKSYZWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-[({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46328205
• LogD (pH = 7.4): 2.1730628
• Log P: 2.6733782
• 摩尔折射率: 111.7418 cm^3
• 极化性: 38.910206 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.16
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5