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

• ChemBase编号: 789587
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H16N4O4/c24-18(25)12-5-7-20-15(9-12)14-6-8-21-19(23-14)22-10-13-11-26-16-3-1-2-4-17(16)27-13/h1-9,13H,10-11H2,(H,24,25)(H,21,22,23)
• InChIKey: PUMSXOVKCBJJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6725066
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.52725405
• LogD (pH = 7.4): -0.91226
• Log P: 2.0844653
• 摩尔折射率: 97.0702 cm^3
• 极化性: 37.821465 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: 2.21
• LOG S: -3.74
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 5