N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 443588
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: CCc1cc(NC(c2nccc(c2)C)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H21N5/c1-3-14-11-17(23-16(21-14)7-9-20-23)22-18(13-4-5-13)15-10-12(2)6-8-19-15/h6-11,13,18,22H,3-5H2,1-2H3
• InChIKey: FBBVOAVQVWKLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1055968
• LogD (pH = 7.4): 3.1407075
• Log P: 3.1411753
• 摩尔折射率: 101.1011 cm^3
• 极化性: 34.218758 Å^3
• 极化表面积: 55.11 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: 2.88
• LOG S: -2.6
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5