4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 562092
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2C)OC)C)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H36N4OS/c1-19-16-24(30-3)20(2)15-22(19)18-29-12-6-7-21(17-29)23-8-9-26-25(27-23)31-14-13-28-10-4-5-11-28/h8-9,15-16,21H,4-7,10-14,17-18H2,1-3H3
• InChIKey: PUTZKSOJSNOYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(4-methoxy-2,5-dimethylbenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8247278
• LogD (pH = 7.4): 2.6823144
• Log P: 4.8890433
• 摩尔折射率: 132.5125 cm^3
• 极化性: 50.883625 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: 4.96
• LOG S: -4.84
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7