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

• ChemBase编号: 454345
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)OC)ccc1)Cc1ncsc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cscn1
• InChI: InChI=1S/C18H15N5OS/c1-24-18-8-17(19-11-20-18)14-4-2-3-13(7-14)16-5-6-23(22-16)9-15-10-25-12-21-15/h2-8,10-12H,9H2,1H3
• InChIKey: KCPQQLVNXZKQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-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): 3.444606
• LogD (pH = 7.4): 3.4452627
• Log P: 3.445271
• 摩尔折射率: 107.2296 cm^3
• 极化性: 38.894596 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: 3.06
• LOG S: -4.36
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5