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

• ChemBase编号: 428111
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: C(=O)(N1CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1)c1c(nccc1)C
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccnc1C)c1cccc(c1)OC
• InChI: InChI=1S/C26H30N4O3S/c1-18-22(10-5-11-27-18)25(31)30-12-6-8-20(17-30)24-23(19-7-4-9-21(15-19)33-3)16-28-26(29-24)34-14-13-32-2/h4-5,7,9-11,15-16,20H,6,8,12-14,17H2,1-3H3
• InChIKey: DPOVGSDYQFWKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-{1-[(2-methyl-3-pyridinyl)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): 3.2637033
• LogD (pH = 7.4): 3.3077085
• Log P: 3.3083017
• 摩尔折射率: 135.8134 cm^3
• 极化性: 53.073433 Å^3
• 极化表面积: 77.44 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: 2.72
• LOG S: -5.83
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6