N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 481507
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCn1nnc2c1cccc2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N8/c1-3-11-26-14(2)15(13-22-26)16-8-9-20-19(23-16)21-10-12-27-18-7-5-4-6-17(18)24-25-27/h4-9,13H,3,10-12H2,1-2H3,(H,20,21,23)
• InChIKey: IZFBAHJVTNMWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.895633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9917905
• LogD (pH = 7.4): 2.9945254
• Log P: 2.9945602
• 摩尔折射率: 128.2571 cm^3
• 极化性: 41.301537 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7