1-[(3-methoxyphenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 435021
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(ncc(cn1)CNC1CN(Cc2cc(OC)ccc2)CCC1)SC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cnc(nc1)SC
• InChI: InChI=1S/C19H26N4OS/c1-24-18-7-3-5-15(9-18)13-23-8-4-6-17(14-23)20-10-16-11-21-19(25-2)22-12-16/h3,5,7,9,11-12,17,20H,4,6,8,10,13-14H2,1-2H3
• InChIKey: RZNZZQRLDTWHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5093835
• LogD (pH = 7.4): 1.4907265
• Log P: 2.9660983
• 摩尔折射率: 104.9813 cm^3
• 极化性: 40.78382 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.78
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5