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

• ChemBase编号: 795508
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCC1(O)CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-22(11-8-18(25)6-2-3-7-18)17-20-10-5-14(21-17)15-12-13(16(23)24)4-9-19-15/h4-5,9-10,12,25H,2-3,6-8,11H2,1H3,(H,23,24)
• InChIKey: VZGUBZJDCQKSBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6519816
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4360467
• LogD (pH = 7.4): -1.0034474
• Log P: 2.0445073
• 摩尔折射率: 94.0489 cm^3
• 极化性: 36.691994 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6