2-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 561551
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: [nH]1c(cc2c1cccc2)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15N5O2/c25-18(26)13-5-7-20-17(10-13)16-6-8-21-19(24-16)22-11-14-9-12-3-1-2-4-15(12)23-14/h1-10,23H,11H2,(H,25,26)(H,21,22,24)
• InChIKey: MMVRXBDQYIJEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6667469
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.89581835
• LogD (pH = 7.4): -0.5436902
• Log P: 2.4669724
• 摩尔折射率: 97.9302 cm^3
• 极化性: 38.711483 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.71
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5