4-hydroxy-2-(pyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 698245
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(c(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H21N5O3/c24-17(21-14-10-26-11-15(14)23-6-1-2-7-23)13-9-20-16(22-18(13)25)12-4-3-5-19-8-12/h3-5,8-9,14-15H,1-2,6-7,10-11H2,(H,21,24)(H,20,22,25)/t14-,15-/m0/s1
• InChIKey: YEFIUXKBQJSHMK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-3-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-3-yl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.754072
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.66744286
• LogD (pH = 7.4): 0.99674094
• Log P: 1.3792496
• 摩尔折射率: 106.221 cm^3
• 极化性: 36.88514 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4