5-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 711020
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C21H21N5O/c1-3-17-14-20(26-19(24-17)10-13-23-26)25-21(16-8-11-22-12-9-16)15-4-6-18(27-2)7-5-15/h4-14,21,25H,3H2,1-2H3
• InChIKey: VUJBHDJEUIDBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0739727
• LogD (pH = 7.4): 3.1787539
• Log P: 3.1803174
• 摩尔折射率: 115.6408 cm^3
• 极化性: 39.766434 Å^3
• 极化表面积: 64.34 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: 1
• Log P: 3.11
• LOG S: -3.18
• 极化表面积: 64.34 Å^2
• 可自由旋转的化学键: 6