1,3,6-trimethyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 409492
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C15H17N5O2/c1-8-12(14(21)20(4)15(22)19(8)3)10-7-11(16-2)18-13-9(10)5-6-17-13/h5-7H,1-4H3,(H2,16,17,18)
• InChIKey: MQFLDJHRZZSCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3,6-trimethyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-dione
• 别名: 1,3,6-trimethyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.964401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.670201
• LogD (pH = 7.4): 0.77645946
• Log P: 0.77800894
• 摩尔折射率: 85.4234 cm^3
• 极化性: 31.369799 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.36
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 2