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

• ChemBase编号: 526581
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(C)C)ccc1)Cc1cnccc1
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)C
• InChI: InChI=1S/C21H20N6/c1-26(2)21-12-20(23-15-24-21)18-7-3-6-17(11-18)19-8-10-27(25-19)14-16-5-4-9-22-13-16/h3-13,15H,14H2,1-2H3
• InChIKey: KEEZCEPPKOUGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{3-[1-(3-pyridinylmethyl)-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): 3.5373173
• LogD (pH = 7.4): 3.7498267
• Log P: 3.753049
• 摩尔折射率: 118.3519 cm^3
• 极化性: 42.598778 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.21
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5