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

• ChemBase编号: 698755
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(ncc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cn1)SC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(nc1)SC)Cc1ccncc1
• InChI: InChI=1S/C21H31N5OS/c1-27-12-11-25-9-5-19(6-10-25)16-26(15-18-3-7-22-8-4-18)17-20-13-23-21(28-2)24-14-20/h3-4,7-8,13-14,19H,5-6,9-12,15-17H2,1-2H3
• InChIKey: KJRRKQUQAPWTES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2513826
• LogD (pH = 7.4): -3.293893E-4
• Log P: 2.2453675
• 摩尔折射率: 117.7382 cm^3
• 极化性: 45.42192 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.11
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8