4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 832995
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(c(C(=O)NC2CC3(OC2)CCCCC3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H22N4O3/c24-17(22-13-10-19(26-12-13)7-3-1-4-8-19)14-11-21-16(23-18(14)25)15-6-2-5-9-20-15/h2,5-6,9,11,13H,1,3-4,7-8,10,12H2,(H,22,24)(H,21,23,25)
• InChIKey: NRBDULJBALUEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-1-oxaspiro[4.5]dec-3-yl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.619624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9043891
• LogD (pH = 7.4): 2.90417
• Log P: 2.9044247
• 摩尔折射率: 106.3879 cm^3
• 极化性: 37.198917 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3