[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 820187
• 分子式: C23H33N5S
• 平均质量: 411.60662
• 单一同位素质量: 411.24566708
• SMILES: N1(CCC(CN(Cc2cnc(nc2)SC)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N5S/c1-29-23-25-14-21(15-26-23)18-27(17-20-5-4-10-24-13-20)16-19-8-11-28(12-9-19)22-6-2-3-7-22/h4-5,10,13-15,19,22H,2-3,6-9,11-12,16-18H2,1H3
• InChIKey: HQYOSGNFNOBBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.968826
• LogD (pH = 7.4): 0.46765953
• Log P: 3.647045
• 摩尔折射率: 123.1079 cm^3
• 极化性: 47.698742 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7