2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-3-yl}pyrimidine

• ChemBase编号: 350653
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(Cc2cnccc2)C)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(Cc1cccnc1)C)c1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O2S/c1-20(15-21-7-5-11-28-17-21)31-12-6-9-23(19-31)26-25(22-8-4-10-24(16-22)33-3)18-29-27(30-26)34-14-13-32-2/h4-5,7-8,10-11,16-18,20,23H,6,9,12-15,19H2,1-3H3
• InChIKey: VAQBGEGJRFDOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-3-yl}pyrimidine
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-{1-[1-methyl-2-(3-pyridinyl)ethyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3360553
• LogD (pH = 7.4): 2.9716985
• Log P: 4.5255723
• 摩尔折射率: 140.0666 cm^3
• 极化性: 55.396534 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.46
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8