N-(adamantan-1-yl)-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 774949
• 分子式: C23H30N4O3S2
• 平均质量: 474.6393
• 单一同位素质量: 474.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H30N4O3S2/c1-13-18-20(24-10-14-2-3-32(29,30)11-14)25-12-26-22(18)31-19(13)21(28)27-23-7-15-4-16(8-23)6-17(5-15)9-23/h12,14-17H,2-11H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: WBXIWRZJDBLXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-1-adamantyl-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.849181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0681164
• LogD (pH = 7.4): 2.069654
• Log P: 2.0696738
• 摩尔折射率: 126.8877 cm^3
• 极化性: 48.738148 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.89
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5