2-(2-{methyl[2-(morpholin-4-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 823305
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-13(23-7-9-26-10-8-23)12-22(2)18-20-6-4-15(21-18)16-11-14(17(24)25)3-5-19-16/h3-6,11,13H,7-10,12H2,1-2H3,(H,24,25)
• InChIKey: YBXYSTKCDULKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[2-(morpholin-4-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[2-(morpholin-4-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[methyl(2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5920174
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.72601587
• LogD (pH = 7.4): -1.2112607
• Log P: -0.72428817
• 摩尔折射率: 98.1008 cm^3
• 极化性: 38.292202 Å^3
• 极化表面积: 91.68 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: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6