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

• ChemBase编号: 429750
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1cscc1
• InChI: InChI=1S/C18H20N4O2S2/c1-11-14-16(19-8-13-3-2-5-24-13)21-10-22-18(14)26-15(11)17(23)20-7-12-4-6-25-9-12/h4,6,9-10,13H,2-3,5,7-8H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: IGWALJOAYFIPLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.00265
• LogD (pH = 7.4): 3.0041203
• Log P: 3.0041392
• 摩尔折射率: 105.2958 cm^3
• 极化性: 39.11066 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.35
• LOG S: -5.65
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6