{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 679676
• 分子式: C24H36N6S
• 平均质量: 440.64784
• 单一同位素质量: 440.27221618
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cnc(nc2)SC)Cc2ccncc2)CC1
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36N6S/c1-28-11-7-23(8-12-28)30-13-5-21(6-14-30)18-29(17-20-3-9-25-10-4-20)19-22-15-26-24(31-2)27-16-22/h3-4,9-10,15-16,21,23H,5-8,11-14,17-19H2,1-2H3
• InChIKey: HNHYOBIWKGHSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.6

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.091107
• LogD (pH = 7.4): -1.2208164
• Log P: 2.319149
• 摩尔折射率: 132.1458 cm^3
• 极化性: 51.06722 Å^3
• 极化表面积: 48.39 Å^2