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

• ChemBase编号: 832069
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: n1c(nccc1C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H36N4OS/c1-19-20(2)24(30-3)9-8-21(19)17-29-14-6-7-22(18-29)23-10-11-26-25(27-23)31-16-15-28-12-4-5-13-28/h8-11,22H,4-7,12-18H2,1-3H3
• InChIKey: KVIVZUDUPUTTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.58
• 极化表面积: 41.49 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8271689
• LogD (pH = 7.4): 2.6792943
• Log P: 4.8890433
• 摩尔折射率: 132.5125 cm^3
• 极化性: 50.883865 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8