N,N,5-trimethyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 479847
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)C
• InChI: InChI=1S/C17H25N5OS/c1-12-13-15(18-7-10-22-8-5-4-6-9-22)19-11-20-16(13)24-14(12)17(23)21(2)3/h11H,4-10H2,1-3H3,(H,18,19,20)
• InChIKey: ZQAOJWPTRWZHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N,5-trimethyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N,5-trimethyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.401949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8293696
• LogD (pH = 7.4): 0.8862124
• Log P: 2.173322
• 摩尔折射率: 100.3805 cm^3
• 极化性: 37.182575 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5