4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 556702
• 分子式: C30H30N4O
• 平均质量: 462.5854
• 单一同位素质量: 462.2419616
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C30H30N4O/c1-35-27-8-4-7-25(19-27)28-20-32-30(22-9-13-31-14-10-22)33-29(28)21-11-15-34(16-12-21)26-17-23-5-2-3-6-24(23)18-26/h2-10,13-14,19-21,26H,11-12,15-18H2,1H3
• InChIKey: AVWAHZLFEKWVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7796723
• LogD (pH = 7.4): 2.9375963
• Log P: 5.342817
• 摩尔折射率: 150.2411 cm^3
• 极化性: 55.65255 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.22
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4