4-methoxy-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 423853
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)OC)CC1)Cc1ncsc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-24-16-8-15(19-11-20-16)22-5-2-13(3-6-22)17-18-4-7-23(17)9-14-10-25-12-21-14/h4,7-8,10-13H,2-3,5-6,9H2,1H3
• InChIKey: QYRSXBBOLBKYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1376768
• LogD (pH = 7.4): 2.02543
• Log P: 2.1517339
• 摩尔折射率: 97.6283 cm^3
• 极化性: 36.172768 Å^3
• 极化表面积: 68.96 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: 0.96
• LOG S: -2.62
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5