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

• ChemBase编号: 426641
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2
• InChI: InChI=1S/C21H24N4O3S2/c1-13-4-3-5-15(8-13)9-23-20(26)18-14(2)17-19(24-12-25-21(17)29-18)22-10-16-6-7-30(27,28)11-16/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: BYDNXSLGTZYIFU-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-[(3-methylphenyl)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-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methyl-N-(3-methylbenzyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.214603
• LogD (pH = 7.4): 2.2161422
• Log P: 2.2161617
• 摩尔折射率: 120.9247 cm^3
• 极化性: 45.68836 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.88
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6