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

• ChemBase编号: 554739
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(sc(c1C)C(=O)N(Cc1n(ccn1)C)C1CC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-10-13-15(19-9-21(3)16(13)23)25-14(10)17(24)22(11-4-5-11)8-12-18-6-7-20(12)2/h6-7,9,11H,4-5,8H2,1-3H3
• InChIKey: JCMKMPINNFNTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65865916
• LogD (pH = 7.4): 1.1894691
• Log P: 1.2071192
• 摩尔折射率: 96.7612 cm^3
• 极化性: 35.009743 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.1
• LOG S: -3.03
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4