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

• ChemBase编号: 753268
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-23(2)18(5-9-26-10-6-18)12-21-17-20-8-4-14(22-17)15-11-13(16(24)25)3-7-19-15/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: PGQQZSYMCFXXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[4-(dimethylamino)oxan-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[4-(dimethylamino)oxan-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.7712039
• LogD (pH = 7.4): -1.7714324
• Log P: -1.7682726
• 摩尔折射率: 98.7378 cm^3
• 极化性: 38.292507 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
• Acid pKa: 3.5961459
• 质子受体: 8
• 质子供体: 2

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2