4-methoxy-2-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 555004
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: n1c(nccc1C1CN(Cc2c(ccc(c2)OC)O)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)O
• InChI: InChI=1S/C23H32N4O2S/c1-29-20-6-7-22(28)19(15-20)17-27-12-4-5-18(16-27)21-8-9-24-23(25-21)30-14-13-26-10-2-3-11-26/h6-9,15,18,28H,2-5,10-14,16-17H2,1H3
• InChIKey: DJIQQDKLQPYKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2330158
• LogD (pH = 7.4): 1.2329954
• Log P: 2.9992454
• 摩尔折射率: 124.411 cm^3
• 极化性: 47.943665 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 3.48
• LOG S: -3.93
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7