2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(1-methylpiperidine-3-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 489727
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: N1(C(=O)C2CN(CCC2)C)CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)C1CCCN(C1)C)c1cccc(c1)OC
• InChI: InChI=1S/C26H36N4O3S/c1-29-11-5-9-21(17-29)25(31)30-12-6-8-20(18-30)24-23(19-7-4-10-22(15-19)33-3)16-27-26(28-24)34-14-13-32-2/h4,7,10,15-16,20-21H,5-6,8-9,11-14,17-18H2,1-3H3
• InChIKey: KZRMPNOTYNFDKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.046998214
• LogD (pH = 7.4): 1.5174046
• Log P: 3.182963
• 摩尔折射率: 138.2806 cm^3
• 极化性: 54.678555 Å^3
• 极化表面积: 67.79 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: 2.76
• LOG S: -4.01
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6