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

• ChemBase编号: 359716
• 分子式: C24H33ClN4O2S
• 平均质量: 477.06242
• 单一同位素质量: 476.201275
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2ccnc(n2)SCCN2CCCC2)c(cc1OC)Cl
• InChI: InChI=1S/C24H33ClN4O2S/c1-30-22-14-19(20(25)15-23(22)31-2)17-29-11-5-6-18(16-29)21-7-8-26-24(27-21)32-13-12-28-9-3-4-10-28/h7-8,14-15,18H,3-6,9-13,16-17H2,1-2H3
• InChIKey: JCFNZRFRUDXPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2-chloro-4,5-dimethoxybenzyl)-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: 6
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.2
• 极化表面积: 50.72 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24537387
• LogD (pH = 7.4): 3.0262523
• Log P: 4.3085737
• 摩尔折射率: 133.6981 cm^3
• 极化性: 51.72545 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9