2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 839400
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H18N4O4/c25-19(26)14-4-6-21-16(11-14)15-5-7-22-20(24-15)23-12-13-2-3-17-18(10-13)28-9-1-8-27-17/h2-7,10-11H,1,8-9,12H2,(H,25,26)(H,22,23,24)
• InChIKey: YOWWJWHVNAMRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6689065
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4501667
• LogD (pH = 7.4): -0.9893439
• Log P: 2.0160549
• 摩尔折射率: 102.789 cm^3
• 极化性: 39.65502 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.06
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 5