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

• ChemBase编号: 529653
• 分子式: C25H30N4O3S2
• 平均质量: 498.6607
• 单一同位素质量: 498.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3S2/c1-17-20-22(26-13-18-9-12-34(31,32)14-18)28-16-29-24(20)33-21(17)23(30)27-15-25(10-5-6-11-25)19-7-3-2-4-8-19/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: KAVDCKVRWJRKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6182575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1582246
• LogD (pH = 7.4): 3.159767
• Log P: 3.1597867
• 摩尔折射率: 136.908 cm^3
• 极化性: 52.38898 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -6.37
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7