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

• ChemBase编号: 729282
• 分子式: C20H28N4O3S2
• 平均质量: 436.59132
• 单一同位素质量: 436.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1CCS(=O)(=O)C1)NC1CCCCCC1
• InChI: InChI=1S/C20H28N4O3S2/c1-13-16-18(21-10-14-8-9-29(26,27)11-14)22-12-23-20(16)28-17(13)19(25)24-15-6-4-2-3-5-7-15/h12,14-15H,2-11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KGAKEDILBAGIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cycloheptyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cycloheptyl-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: 14.737396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2205467
• LogD (pH = 7.4): 2.222087
• Log P: 2.2221065
• 摩尔折射率: 116.8861 cm^3
• 极化性: 44.672855 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: 2.17
• LOG S: -5.53
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5