2-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 772220
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(noc2c1CCCC2)CN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H19N5O3/c1-24(11-16-13-4-2-3-5-17(13)27-23-16)19-21-9-7-14(22-19)15-10-12(18(25)26)6-8-20-15/h6-10H,2-5,11H2,1H3,(H,25,26)
• InChIKey: PDEZCERTDMIYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6431055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1744788
• LogD (pH = 7.4): -0.26500553
• Log P: 2.8048978
• 摩尔折射率: 99.6345 cm^3
• 极化性: 37.822807 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5