N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 635687
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2c(nc(n1)C)ccs2)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1nc(NC(c2nccn2C)C2CC2)c2c(n1)ccs2
• InChI: InChI=1S/C15H17N5S/c1-9-17-11-5-8-21-13(11)14(18-9)19-12(10-3-4-10)15-16-6-7-20(15)2/h5-8,10,12H,3-4H2,1-2H3,(H,17,18,19)
• InChIKey: WJHZMLMBVGQQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.47273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2805927
• LogD (pH = 7.4): 2.8679192
• Log P: 2.884183
• 摩尔折射率: 84.3005 cm^3
• 极化性: 32.414845 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4