3-(diethylamino)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 326583
• 分子式: C26H38N4O3S
• 平均质量: 486.66992
• 单一同位素质量: 486.2664621
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)CCN(CC)CC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)CCN(CC)CC)c1cccc(c1)OC
• InChI: InChI=1S/C26H38N4O3S/c1-5-29(6-2)14-12-24(31)30-13-8-10-21(19-30)25-23(20-9-7-11-22(17-20)33-4)18-27-26(28-25)34-16-15-32-3/h7,9,11,17-18,21H,5-6,8,10,12-16,19H2,1-4H3
• InChIKey: XZTNZOKJOUNICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(diethylamino)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• 别名: N,N-diethyl-3-{3-[2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxo-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.040083777
• LogD (pH = 7.4): 1.1043782
• Log P: 3.3825567
• 摩尔折射率: 140.3339 cm^3
• 极化性: 55.41036 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.07
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7