4-(3-chlorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 779157
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: n12nc(cc1CNCC2)CNc1nc(c2cc(Cl)ccc2)ccn1
• Canonical SMILES: Clc1cccc(c1)c1ccnc(n1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17ClN6/c18-13-3-1-2-12(8-13)16-4-5-20-17(22-16)21-10-14-9-15-11-19-6-7-24(15)23-14/h1-5,8-9,19H,6-7,10-11H2,(H,20,21,22)
• InChIKey: WUBDMLWWJUNMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidin-2-amine
• 别名: 4-(3-chlorophenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.87865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2755119
• LogD (pH = 7.4): 1.9523371
• Log P: 2.37905
• 摩尔折射率: 106.5814 cm^3
• 极化性: 36.967846 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.41
• LOG S: -1.88
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4