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

• ChemBase编号: 644664
• 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(ncc1)NCCN1C(=O)CCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCN1CCCCC1=O)C
• InChI: InChI=1S/C18H26N6O/c1-3-10-24-13-15(14(2)22-24)16-7-8-19-18(21-16)20-9-12-23-11-5-4-6-17(23)25/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: VGOKPIJJCGUUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5876424
• LogD (pH = 7.4): 1.590016
• Log P: 1.5900464
• 摩尔折射率: 110.1804 cm^3
• 极化性: 38.01804 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7