4-(azepan-1-yl)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 401527
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCC)C
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1
• InChI: InChI=1S/C16H22N4OS/c1-3-17-15(21)13-11(2)12-14(18-10-19-16(12)22-13)20-8-6-4-5-7-9-20/h10H,3-9H2,1-2H3,(H,17,21)
• InChIKey: PWVLPZBZIAHMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azepanyl)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.628711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3664532
• LogD (pH = 7.4): 3.3676286
• Log P: 3.3676436
• 摩尔折射率: 91.0491 cm^3
• 极化性: 33.815777 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2