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

• ChemBase编号: 707277
• 分子式: C17H24F3N5O
• 平均质量: 371.4005696
• 单一同位素质量: 371.19329507
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC(C(F)(F)F)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC(C(F)(F)F)C
• InChI: InChI=1S/C17H24F3N5O/c1-11(17(18,19)20)9-24-8-5-13-12(10-24)14(23-16(21-2)22-13)15(26)25-6-3-4-7-25/h11H,3-10H2,1-2H3,(H,21,22,23)
• InChIKey: NZPLHIPPZXPCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-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): 0.563945
• LogD (pH = 7.4): 1.6580992
• Log P: 1.7266746
• 摩尔折射率: 94.7025 cm^3
• 极化性: 33.949055 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5