N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 657751
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)CC(=C)C
• InChI: InChI=1S/C19H26N4O2S/c1-5-23(10-12(2)3)19(24)16-13(4)15-17(21-11-22-18(15)26-16)20-9-14-7-6-8-25-14/h11,14H,2,5-10H2,1,3-4H3,(H,20,21,22)
• InChIKey: IKUMCDQPVOSFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.518837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0528514
• LogD (pH = 7.4): 3.0543008
• Log P: 3.0543194
• 摩尔折射率: 106.6674 cm^3
• 极化性: 39.794136 Å^3
• 极化表面积: 67.35 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: 3.13
• LOG S: -4.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6