N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 316143
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(sc(c1C)C(=O)NC(c1n(ncc1)C)COC)ncn(c2=O)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H19N5O3S/c1-9-12-15(17-8-20(2)16(12)23)25-13(9)14(22)19-10(7-24-4)11-5-6-18-21(11)3/h5-6,8,10H,7H2,1-4H3,(H,19,22)
• InChIKey: REIDOSWGIYZQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.666102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7000304
• LogD (pH = 7.4): 0.700157
• Log P: 0.70015883
• 摩尔折射率: 106.9694 cm^3
• 极化性: 34.6274 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.73
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5