N-methyl-3-[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide

• ChemBase编号: 658864
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1N(CCC(=O)NC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CNC(=O)CCN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-11-16-20-15(14-7-5-4-6-8-14)12-18(23(16)21-13)22(3)10-9-17(24)19-2/h4-8,11-12H,9-10H2,1-3H3,(H,19,24)
• InChIKey: OYQINQWKYZROKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.692261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1461618
• LogD (pH = 7.4): 2.146479
• Log P: 2.146483
• 摩尔折射率: 104.3141 cm^3
• 极化性: 36.655243 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.21
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5