4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 708717
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC2CC(=O)N(C2)C(C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-8-23-11-15(13(4)22-23)16-6-7-19-18(21-16)20-14-9-17(25)24(10-14)12(2)3/h6-7,11-12,14H,5,8-10H2,1-4H3,(H,19,20,21)
• InChIKey: LFLKIHHXGYTISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-isopropyl-4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.226431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6877415
• LogD (pH = 7.4): 1.6899384
• Log P: 1.6899666
• 摩尔折射率: 109.662 cm^3
• 极化性: 38.017963 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10