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

• ChemBase编号: 359973
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c(C(=O)NCCCN2c3c(CC2)cccc3)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(17-14-24-19(25-21(17)28)16-6-10-22-11-7-16)23-9-3-12-26-13-8-15-4-1-2-5-18(15)26/h1-2,4-7,10-11,14H,3,8-9,12-13H2,(H,23,27)(H,24,25,28)
• InChIKey: JSBZXWYEOICRFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.217139
• LogD (pH = 7.4): 3.2755744
• Log P: 3.2765536
• 摩尔折射率: 118.9386 cm^3
• 极化性: 40.500313 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.92
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6