4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 622209
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(ncnc1)NCC(N1CCOCC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c22-16(23)13-9-18-11-20-15(13)19-10-14(12-2-1-3-17-8-12)21-4-6-24-7-5-21/h1-3,8-9,11,14H,4-7,10H2,(H,22,23)(H,18,19,20)
• InChIKey: XDOCSCPOWZDBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-[(2-morpholin-4-yl-2-pyridin-3-ylethyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.227298
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0442135
• LogD (pH = 7.4): -2.074654
• Log P: -1.1208707
• 摩尔折射率: 89.7053 cm^3
• 极化性: 33.28617 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -0.49
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6