N,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 453861
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-12-9-20-17-15(10-21-23(17)11-12)18(24)22(4)14(3)8-16-13(2)6-5-7-19-16/h5-7,9-11,14H,8H2,1-4H3
• InChIKey: YMRXSHFBNDPONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.090445
• LogD (pH = 7.4): 2.2177536
• Log P: 2.2196681
• 摩尔折射率: 103.7795 cm^3
• 极化性: 34.82037 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.34
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4