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

• ChemBase编号: 763409
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(c(C(=O)NCCCn2ncc3c2cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H18N6O2/c27-19(16-13-23-18(25-20(16)28)15-6-3-8-21-11-15)22-9-4-10-26-17-7-2-1-5-14(17)12-24-26/h1-3,5-8,11-13H,4,9-10H2,(H,22,27)(H,23,25,28)
• InChIKey: LSBGQFCEPFBVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.47229
• LogD (pH = 7.4): 2.4799962
• Log P: 2.4802866
• 摩尔折射率: 126.4315 cm^3
• 极化性: 40.794167 Å^3
• 极化表面积: 105.82 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: 2.37
• LOG S: -3.95
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6