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

• ChemBase编号: 696931
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1nn2c(c1)nccc2)C)c1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-3-4-8-16(14-7-5-9-19-13-14)22(2)18(24)15-12-17-20-10-6-11-23(17)21-15/h5-7,9-13,16H,3-4,8H2,1-2H3
• InChIKey: HKDLDTGJYNTWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-(1-pyridin-3-ylpentyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.603254
• LogD (pH = 7.4): 2.6708977
• Log P: 2.671851
• 摩尔折射率: 102.8739 cm^3
• 极化性: 34.970818 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.9
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6