2-methyl-N-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]propanamide

• ChemBase编号: 703077
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1NCCNC(=O)C(C)C)c1ccccc1)ccn2
• Canonical SMILES: O=C(C(C)C)NCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13(2)18(24)20-11-10-19-17-12-15(14-6-4-3-5-7-14)22-16-8-9-21-23(16)17/h3-9,12-13,19H,10-11H2,1-2H3,(H,20,24)
• InChIKey: OWLCZDSIAJVWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]propanamide
• IUPAC传统名: 2-methyl-N-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]propanamide
• 别名: 2-methyl-N-{2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.570337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5134633
• LogD (pH = 7.4): 2.513502
• Log P: 2.5135024
• 摩尔折射率: 104.5799 cm^3
• 极化性: 36.737 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6