N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 657562
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S2/c1-12-15-17(20-9-13-5-3-7-25-13)21-11-22-18(15)27-16(12)19(24)23(2)10-14-6-4-8-26-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: WKMFJUKXTWLDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-[(tetrahydro-2-furanylmethyl)amino]-N-(2-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.519005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3587852
• LogD (pH = 7.4): 3.3602362
• Log P: 3.3602548
• 摩尔折射率: 109.9766 cm^3
• 极化性: 40.946312 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6