N-(butan-2-yl)-6-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 795259
• 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(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnn2c1ncc(c2)C)Cc1cccnc1)C
• InChI: InChI=1S/C18H21N5O/c1-4-14(3)22(12-15-6-5-7-19-9-15)18(24)16-10-21-23-11-13(2)8-20-17(16)23/h5-11,14H,4,12H2,1-3H3
• InChIKey: BKTXZIXHFIDJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(sec-butyl)-6-methyl-N-(pyridin-3-ylmethyl)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): 2.1948364
• LogD (pH = 7.4): 2.2660832
• Log P: 2.2670925
• 摩尔折射率: 103.8337 cm^3
• 极化性: 34.893894 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.13
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5