6-(1-ethyl-1H-pyrazole-3-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 378414
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)c2nn(cc2)CC)C1)NC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N7O2/c1-3-26-11-7-15(23-26)17(27)25-10-6-14-13(12-25)16(22-19(20-2)21-14)18(28)24-8-4-5-9-24/h7,11H,3-6,8-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: HZQJDNJGAJRLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-1H-pyrazole-3-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(1-ethylpyrazole-3-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.553614
• LogD (pH = 7.4): 0.55363536
• Log P: 0.55363566
• 摩尔折射率: 118.3991 cm^3
• 极化性: 38.70845 Å^3
• 极化表面积: 96.25 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: 1
• Log P: -2.74
• LOG S: -0.97
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4