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

• ChemBase编号: 327112
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(c(C(=O)NCC2c3c(CCO2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c25-19(23-12-17-15-6-2-1-4-13(15)7-9-27-17)16-11-22-18(24-20(16)26)14-5-3-8-21-10-14/h1-6,8,10-11,17H,7,9,12H2,(H,23,25)(H,22,24,26)
• InChIKey: GNAZCZDPZGOINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.749004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8658695
• LogD (pH = 7.4): 2.8735607
• Log P: 2.873852
• 摩尔折射率: 110.8819 cm^3
• 极化性: 38.21217 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: 2.12
• LOG S: -3.65
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4