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

• ChemBase编号: 745958
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C15H23N5O/c1-3-19-9-6-12-11(10-19)13(18-15(16-2)17-12)14(21)20-7-4-5-8-20/h3-10H2,1-2H3,(H,16,17,18)
• InChIKey: RITDXOOJABUKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8217989
• LogD (pH = 7.4): 0.521643
• Log P: 0.65885645
• 摩尔折射率: 84.926 cm^3
• 极化性: 30.932732 Å^3
• 极化表面积: 61.36 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: -0.74
• LOG S: -1.99
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3