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

• ChemBase编号: 668102
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(c(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(22-15-11-27-12-16(15)24-8-4-1-5-9-24)13-10-21-17(23-19(13)26)14-6-2-3-7-20-14/h2-3,6-7,10,15-16H,1,4-5,8-9,11-12H2,(H,22,25)(H,21,23,26)/t15-,16-/m0/s1
• InChIKey: GKEBZPWTKBAMAQ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.624579
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.28011203
• LogD (pH = 7.4): 1.8781594
• Log P: 2.1866019
• 摩尔折射率: 110.45 cm^3
• 极化性: 38.72797 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: 2.03
• LOG S: -3.63
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4