4-{[(1-hydroxycyclohexyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 633453
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c(c2c(s1)ncnc2NCC1(O)CCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(NCC1(O)CCCCC1)ncn2
• InChI: InChI=1S/C15H19N3O3S/c1-9-10-12(16-7-15(21)5-3-2-4-6-15)17-8-18-13(10)22-11(9)14(19)20/h8,21H,2-7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: BGFVSMIPZJHXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxycyclohexyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[(1-hydroxycyclohexyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[(1-hydroxycyclohexyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3996868
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37555826
• LogD (pH = 7.4): -0.7562726
• Log P: 2.197693
• 摩尔折射率: 85.7999 cm^3
• 极化性: 32.14641 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.32
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4