2-{4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 527470
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H22N6OS/c24-16(14-12-20-15(25-14)13-21-6-1-2-7-21)22-8-10-23(11-9-22)17-18-4-3-5-19-17/h3-5,12H,1-2,6-11,13H2
• InChIKey: XWYXVWYLWLZKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07838296
• LogD (pH = 7.4): 0.9232674
• Log P: 0.97634655
• 摩尔折射率: 98.4919 cm^3
• 极化性: 36.587887 Å^3
• 极化表面积: 65.46 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: 0.64
• LOG S: -2.36
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4