5,7-dimethyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 664937
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12c(nnc1C(=O)NCCc1cc(N3CCCC3)ncn1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H22N8O/c1-12-9-13(2)26-16(23-24-18(26)22-12)17(27)19-6-5-14-10-15(21-11-20-14)25-7-3-4-8-25/h9-11H,3-8H2,1-2H3,(H,19,27)
• InChIKey: RYLSIGHSEPHFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20756258
• LogD (pH = 7.4): -0.14350092
• Log P: -0.14261778
• 摩尔折射率: 105.9365 cm^3
• 极化性: 37.2152 Å^3
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.36
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 5