2-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 465902
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1c2c(CCO1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c25-19(26)14-5-8-21-17(11-14)16-6-9-22-20(24-16)23-12-18-15-4-2-1-3-13(15)7-10-27-18/h1-6,8-9,11,18H,7,10,12H2,(H,25,26)(H,22,23,24)
• InChIKey: UGDMXCGCZNKZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6720734
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.92978287
• LogD (pH = 7.4): -0.50973076
• Log P: 2.4880314
• 摩尔折射率: 100.9895 cm^3
• 极化性: 38.90398 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: 2.52
• LOG S: -3.99
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5