2-(2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 543997
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H21N5O2/c1-21-9-3-4-13(21)11-22(2)17-19-8-6-14(20-17)15-10-12(16(23)24)5-7-18-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,23,24)
• InChIKey: YVVYUFAVRWBVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.592224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.55468416
• LogD (pH = 7.4): -0.56169
• Log P: -0.5519743
• 摩尔折射率: 91.8187 cm^3
• 极化性: 35.75227 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5