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

• ChemBase编号: 446884
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2cc(ncn2)N(C)C)ccc1
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)21-15-20(22-16-23-21)18-5-3-4-17(14-18)19-6-7-27(24-19)9-8-26-10-12-28-13-11-26/h3-7,14-16H,8-13H2,1-2H3
• InChIKey: GMHBTNPNUOGBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4410172
• LogD (pH = 7.4): 2.8928614
• Log P: 3.0463924
• 摩尔折射率: 122.9898 cm^3
• 极化性: 44.56265 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.48
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6