N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 422106
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc(c1C)C(=O)NC(C1CC1)c1nccc(c1)C)ncn(c2=O)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C19H20N4O2S/c1-10-6-7-20-13(8-10)15(12-4-5-12)22-17(24)16-11(2)14-18(26-16)21-9-23(3)19(14)25/h6-9,12,15H,4-5H2,1-3H3,(H,22,24)
• InChIKey: MJJCLMFUHAYPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6333694
• LogD (pH = 7.4): 2.7082102
• Log P: 2.7092605
• 摩尔折射率: 101.5242 cm^3
• 极化性: 37.250397 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.02
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4