4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 441582
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c1(cc(ncn1)C1CCNCC1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H26N6S/c1-14-22-16(12-25-14)11-23-6-8-24(9-7-23)18-10-17(20-13-21-18)15-2-4-19-5-3-15/h10,12-13,15,19H,2-9,11H2,1H3
• InChIKey: AEOQCSRLHBSKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6-(piperidin-4-yl)pyrimidine
• 别名: 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4076562
• LogD (pH = 7.4): -1.0645777
• Log P: 1.422107
• 摩尔折射率: 102.2771 cm^3
• 极化性: 38.73594 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4