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

• ChemBase编号: 376466
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1c(nccc1C1CN(Cc2c(ccc(c2)OC)OC)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)OC
• InChI: InChI=1S/C24H34N4O2S/c1-29-21-7-8-23(30-2)20(16-21)18-28-13-5-6-19(17-28)22-9-10-25-24(26-22)31-15-14-27-11-3-4-12-27/h7-10,16,19H,3-6,11-15,17-18H2,1-2H3
• InChIKey: KLAVHVIBSAKYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3183764
• LogD (pH = 7.4): 2.1551027
• Log P: 3.7045293
• 摩尔折射率: 128.8933 cm^3
• 极化性: 49.858612 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.61
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7