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

• ChemBase编号: 324732
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)OC
• InChI: InChI=1S/C25H36N4O3S/c1-30-22-16-24(32-3)23(31-2)15-20(22)18-29-12-6-7-19(17-29)21-8-9-26-25(27-21)33-14-13-28-10-4-5-11-28/h8-9,15-16,19H,4-7,10-14,17-18H2,1-3H3
• InChIKey: VZYHRZLTRBBUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2588344
• LogD (pH = 7.4): 2.1386597
• Log P: 3.546858
• 摩尔折射率: 135.3565 cm^3
• 极化性: 52.375854 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.75
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 7