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

• ChemBase编号: 768272
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)CC
• InChI: InChI=1S/C19H29N5O2S/c1-4-24(5-2)9-8-20-18(25)16-13(3)15-17(22-12-23-19(15)27-16)21-11-14-7-6-10-26-14/h12,14H,4-11H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: GBYNFTRCFRVWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.99143153
• LogD (pH = 7.4): 0.5833915
• Log P: 2.2314847
• 摩尔折射率: 111.0937 cm^3
• 极化性: 41.56764 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.93
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6