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

• ChemBase编号: 627692
• 分子式: C19H26N4O3S2
• 平均质量: 422.56474
• 单一同位素质量: 422.14463271
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCC1CS(=O)(=O)CC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H26N4O3S2/c1-13-15-17(23-7-4-2-3-5-8-23)21-12-22-19(15)27-16(13)18(24)20-10-14-6-9-28(25,26)11-14/h12,14H,2-11H2,1H3,(H,20,24)
• InChIKey: IISPYVGWMXEKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9072776
• LogD (pH = 7.4): 1.9084527
• Log P: 1.9084678
• 摩尔折射率: 112.2487 cm^3
• 极化性: 42.840065 Å^3
• 极化表面积: 92.26 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: 1.41
• LOG S: -5.2
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4