N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 590152
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c(C(=O)NCCCN2Cc3c(C2)cccc3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(17-12-24-19(25-21(17)28)18-8-3-4-9-22-18)23-10-5-11-26-13-15-6-1-2-7-16(15)14-26/h1-4,6-9,12H,5,10-11,13-14H2,(H,23,27)(H,24,25,28)
• InChIKey: MBUDNGXIKYVJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.635623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9269303
• LogD (pH = 7.4): 2.6356997
• Log P: 3.118944
• 摩尔折射率: 117.9257 cm^3
• 极化性: 40.965214 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6