4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 346651
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(ccn1)c1cn(nc1C)CCC)Cc1cnccn1
• InChI: InChI=1S/C18H23N7/c1-4-9-25-12-16(14(3)24-25)17-5-6-21-18(23-17)22-13(2)10-15-11-19-7-8-20-15/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: MOTVHILZUYFEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6948094
• LogD (pH = 7.4): 1.6970946
• Log P: 1.6971238
• 摩尔折射率: 109.2886 cm^3
• 极化性: 37.89953 Å^3
• 极化表面积: 81.41 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: 1.9
• LOG S: -3.28
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7