N,5-dimethyl-N-(1-methylpiperidin-4-yl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 832211
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C24H31N5OS/c1-17-20-22(25-13-7-10-18-8-5-4-6-9-18)26-16-27-23(20)31-21(17)24(30)29(3)19-11-14-28(2)15-12-19/h4-6,8-9,16,19H,7,10-15H2,1-3H3,(H,25,26,27)
• InChIKey: QRIQJQOBZLWJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1-methylpiperidin-4-yl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1-methylpiperidin-4-yl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-(1-methyl-4-piperidinyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.27602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92963684
• LogD (pH = 7.4): 2.685698
• Log P: 3.7888203
• 摩尔折射率: 129.6391 cm^3
• 极化性: 48.53299 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7