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

• ChemBase编号: 341490
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc(ncc1C)SCc1ncccc1)C1CN(Cc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C25H30N4O2S/c1-18-14-27-25(32-17-21-8-4-5-11-26-21)28-24(18)20-7-6-12-29(16-20)15-19-9-10-22(30-2)13-23(19)31-3/h4-5,8-11,13-14,20H,6-7,12,15-17H2,1-3H3
• InChIKey: OZPHLMNJPSILIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9825128
• LogD (pH = 7.4): 3.7470515
• Log P: 4.330133
• 摩尔折射率: 130.2523 cm^3
• 极化性: 50.312466 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.42
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 6