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

• ChemBase编号: 614206
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccncc1)Cc1ccncn1
• InChI: InChI=1S/C17H15N7/c1-23(11-14-4-8-19-12-20-14)17-10-15(13-2-6-18-7-3-13)22-16-5-9-21-24(16)17/h2-10,12H,11H2,1H3
• InChIKey: SQDPOIHZWPWDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5388794
• LogD (pH = 7.4): 1.5480273
• Log P: 1.5481454
• 摩尔折射率: 100.8175 cm^3
• 极化性: 35.062874 Å^3
• 极化表面积: 72.1 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 72.1 Å^2
• 可自由旋转的化学键: 4