5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 628894
• 分子式: C25H23N5O2S
• 平均质量: 457.54742
• 单一同位素质量: 457.157246
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)c2scnc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1cncs1)c1ccncc1
• InChI: InChI=1S/C25H23N5O2S/c1-32-20-4-2-3-19(13-20)21-14-28-24(18-5-9-26-10-6-18)29-23(21)17-7-11-30(12-8-17)25(31)22-15-27-16-33-22/h2-6,9-10,13-17H,7-8,11-12H2,1H3
• InChIKey: KNWPPTHIQWAHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0180883
• LogD (pH = 7.4): 3.0206614
• Log P: 3.0206943
• 摩尔折射率: 137.8279 cm^3
• 极化性: 50.082203 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.92
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4