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

• ChemBase编号: 751797
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: N1(CCC(CN(Cc2cnc(nc2)SC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H36N4OS/c1-28-22-23-13-19(14-24-22)16-25(17-21-7-4-12-27-21)15-18-8-10-26(11-9-18)20-5-2-3-6-20/h13-14,18,20-21H,2-12,15-17H2,1H3
• InChIKey: VYWROMVACAMSIL-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})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5221364
• LogD (pH = 7.4): -0.008487368
• Log P: 3.5588331
• 摩尔折射率: 118.9069 cm^3
• 极化性: 46.322445 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7