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

• ChemBase编号: 511746
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1N[C@H](C(=O)N)C(C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-11(2)17(18(19)24)21-16-10-14(13-7-5-4-6-8-13)20-15-9-12(3)22-23(15)16/h4-11,17,21H,1-3H3,(H2,19,24)/t17-/m0/s1
• InChIKey: WJUUPWZOXBMVIW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butanamide
• IUPAC传统名: (2S)-3-methyl-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butanamide
• 别名: N~2~-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-L-valinamide

理论计算性质

JChem

• Acid pKa: 15.914525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5064669
• LogD (pH = 7.4): 2.5067837
• Log P: 2.5067878
• 摩尔折射率: 103.9727 cm^3
• 极化性: 36.655376 Å^3
• 极化表面积: 85.31 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: 2
• Log P: 3.14
• LOG S: -4.24
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5