6-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine

• ChemBase编号: 568794
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)CN(c1cc(C2CC2)ncn1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C19H21N5O/c1-23(19-9-18(15-6-7-15)20-13-21-19)11-14-10-22-24(12-14)16-4-3-5-17(8-16)25-2/h3-5,8-10,12-13,15H,6-7,11H2,1-2H3
• InChIKey: JVRWTNWTSQZIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0012982
• LogD (pH = 7.4): 3.3101747
• Log P: 3.3160236
• 摩尔折射率: 98.8926 cm^3
• 极化性: 37.25972 Å^3
• 极化表面积: 56.07 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: 3.04
• LOG S: -4.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6