2-{methyl[5-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase编号: 735877
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(ncc(CN(C(c2ccncc2)C)C)cn1)N(CC(=O)O)C
• Canonical SMILES: CC(c1ccncc1)N(Cc1cnc(nc1)N(CC(=O)O)C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(14-4-6-17-7-5-14)20(2)10-13-8-18-16(19-9-13)21(3)11-15(22)23/h4-9,12H,10-11H2,1-3H3,(H,22,23)
• InChIKey: WMOCTWDJESQAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[5-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC传统名: {methyl[5-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• 别名: N-methyl-N-(5-{[methyl(1-pyridin-4-ylethyl)amino]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 2.888697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5462346
• LogD (pH = 7.4): -1.7056109
• Log P: -1.5493023
• 摩尔折射率: 88.5987 cm^3
• 极化性: 33.307095 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.29
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7