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

• ChemBase编号: 345828
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)OC)ccc1)Cc1ccncc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C20H17N5O/c1-26-20-12-19(22-14-23-20)17-4-2-3-16(11-17)18-7-10-25(24-18)13-15-5-8-21-9-6-15/h2-12,14H,13H2,1H3
• InChIKey: GNMORJBSOPTFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3047333
• LogD (pH = 7.4): 3.4843102
• Log P: 3.4873338
• 摩尔折射率: 110.3865 cm^3
• 极化性: 40.27574 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.15
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5