2-{2-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 354334
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC(N2CCOCC2)C1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H19N5O3/c23-16(24)12-1-3-18-15(9-12)14-2-4-19-17(20-14)22-10-13(11-22)21-5-7-25-8-6-21/h1-4,9,13H,5-8,10-11H2,(H,23,24)
• InChIKey: OHEOUFXNZKXNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.588612
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.86708546
• LogD (pH = 7.4): -1.9347788
• Log P: -0.76135826
• 摩尔折射率: 91.3832 cm^3
• 极化性: 35.730473 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4