4-hydroxy-N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 424886
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(c(C(=O)NCC2(c3ccccc3)CCOCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c27-20(17-14-24-19(26-21(17)28)18-8-4-5-11-23-18)25-15-22(9-12-29-13-10-22)16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13,15H2,(H,25,27)(H,24,26,28)
• InChIKey: ADSMBUVZDOOBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.621948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4953716
• LogD (pH = 7.4): 3.4951541
• Log P: 3.4954073
• 摩尔折射率: 119.6606 cm^3
• 极化性: 41.98025 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.1
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5