6-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 661098
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(nc(s1)NCC)C)C2)C)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H19N5O2S/c1-5-16-15-17-8(2)12(23-15)14(22)20-6-10-11(7-20)18-9(3)19(4)13(10)21/h5-7H2,1-4H3,(H,16,17)
• InChIKey: KZBZIUCPJTWMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.332254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27081448
• LogD (pH = 7.4): -0.27063724
• Log P: -0.27063498
• 摩尔折射率: 90.1479 cm^3
• 极化性: 32.596973 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3