2-{2-[(1H-indol-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 415118
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H15N5O2/c25-18(26)14-4-7-21-17(10-14)15-5-8-22-19(24-15)23-11-12-1-2-13-3-6-20-16(13)9-12/h1-10,20H,11H2,(H,25,26)(H,22,23,24)
• InChIKey: STVOLKOHZOQWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1H-indol-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1H-indol-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1H-indol-6-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6689072
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.97583646
• LogD (pH = 7.4): -0.46367413
• Log P: 2.5417228
• 摩尔折射率: 98.0527 cm^3
• 极化性: 38.71024 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