2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 518932
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6S/c1-14-21-16(13-25-14)12-23-7-9-24(10-8-23)18-20-6-4-17(22-18)15-3-2-5-19-11-15/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: LCHGEKRIFQLLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4115183
• LogD (pH = 7.4): 2.0678446
• Log P: 2.0868907
• 摩尔折射率: 99.4938 cm^3
• 极化性: 38.862133 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.5
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4