N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 744276
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(nc(cc1NCc1nc(cc(n1)C)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-13-10-14(2)23-17(22-13)12-20-19-11-16(15-6-4-3-5-7-15)24-18-8-9-21-25(18)19/h3-11,20H,12H2,1-2H3
• InChIKey: NPLOZHXCYZCHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-phenylpyrazolo[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): 2.987435
• LogD (pH = 7.4): 2.9875932
• Log P: 2.9875953
• 摩尔折射率: 107.9555 cm^3
• 极化性: 37.66092 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4