4-methyl-2-(propan-2-yl)-6-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 433342
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n1n(ccc1c1cc(c2nc(nc(c2)C)C(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)c1cccc(c1)c1ccn(n1)Cc1ccccn1
• InChI: InChI=1S/C23H23N5/c1-16(2)23-25-17(3)13-22(26-23)19-8-6-7-18(14-19)21-10-12-28(27-21)15-20-9-4-5-11-24-20/h4-14,16H,15H2,1-3H3
• InChIKey: GNGWCLMYDLHFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-6-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-6-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 2-isopropyl-4-methyl-6-{3-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9612365
• LogD (pH = 7.4): 5.022295
• Log P: 5.023128
• 摩尔折射率: 121.5049 cm^3
• 极化性: 45.02577 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.18
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5