N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 612453
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(c(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O3/c25-19(23-11-15-8-7-13-4-1-2-6-17(13)27-15)16-12-22-18(24-20(16)26)14-5-3-9-21-10-14/h1-6,9-10,12,15H,7-8,11H2,(H,23,25)(H,22,24,26)/t15-/m1/s1
• InChIKey: NGLLLYZRZKAOGW-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.749378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2779772
• LogD (pH = 7.4): 3.2856684
• Log P: 3.2859595
• 摩尔折射率: 110.379 cm^3
• 极化性: 38.20431 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4