methyl 2-[(4-{1-[4-(dimethylamino)butanoyl]piperidin-4-yl}-5-(3-methoxyphenyl)pyrimidin-2-yl)sulfanyl]acetate

• ChemBase编号: 464146
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: c1(c(nc(nc1)SCC(=O)OC)C1CCN(C(=O)CCCN(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCN(CC1)C(=O)CCCN(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C25H34N4O4S/c1-28(2)12-6-9-22(30)29-13-10-18(11-14-29)24-21(19-7-5-8-20(15-19)32-3)16-26-25(27-24)34-17-23(31)33-4/h5,7-8,15-16,18H,6,9-14,17H2,1-4H3
• InChIKey: TVVMIBARYSDGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-{1-[4-(dimethylamino)butanoyl]piperidin-4-yl}-5-(3-methoxyphenyl)pyrimidin-2-yl)sulfanyl]acetate
• IUPAC传统名: methyl 2-[(4-{1-[4-(dimethylamino)butanoyl]piperidin-4-yl}-5-(3-methoxyphenyl)pyrimidin-2-yl)sulfanyl]acetate
• 别名: methyl {[4-{1-[4-(dimethylamino)butanoyl]-4-piperidinyl}-5-(3-methoxyphenyl)-2-pyrimidinyl]thio}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9923464
• LogD (pH = 7.4): 0.19318603
• Log P: 2.420899
• 摩尔折射率: 135.5003 cm^3
• 极化性: 53.63587 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.1
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8