3-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 513841
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2nc(nc(c2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H27N5O2S/c1-14-12-17(21-18(19-14)23-7-2-3-8-23)22-9-4-15(5-10-22)20-16-6-11-26(24,25)13-16/h6,11-12,15-16,20H,2-5,7-10,13H2,1H3
• InChIKey: RFBOXPBUCGZTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.266493
• LogD (pH = 7.4): -0.24278487
• Log P: 0.8162409
• 摩尔折射率: 104.589 cm^3
• 极化性: 39.811203 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4