6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 531415
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C17H20N4OS/c1-3-6-18-15-13-10(2)14(23-16(13)20-9-19-15)17(22)21-8-11-4-5-12(21)7-11/h3,9,11-12H,1,4-8H2,2H3,(H,18,19,20)
• InChIKey: YPBSIIACEPVMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.97284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8357015
• LogD (pH = 7.4): 2.837116
• Log P: 2.8371341
• 摩尔折射率: 93.9343 cm^3
• 极化性: 34.686573 Å^3
• 极化表面积: 58.12 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: 2.68
• LOG S: -4.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4