N,N-dimethyl-6-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 345016
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1c(ccn1CCn1nc(cc1)C)c1cc(c2cc(ncn2)N(C)C)ccc1
• Canonical SMILES: Cc1ccn(n1)CCn1ccc(n1)c1cccc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H23N7/c1-16-7-9-27(24-16)11-12-28-10-8-19(25-28)17-5-4-6-18(13-17)20-14-21(26(2)3)23-15-22-20/h4-10,13-15H,11-12H2,1-3H3
• InChIKey: AMXICHTZJFOSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[2-(3-methylpyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: N,N-dimethyl-6-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.533227
• LogD (pH = 7.4): 3.606186
• Log P: 3.6071994
• 摩尔折射率: 133.4801 cm^3
• 极化性: 43.792282 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6