3-(2-amino-4-methyl-6-{methyl[2-(pyridin-4-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase编号: 698896
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(CCc1ccncc1)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(CCc1ccncc1)C)N
• InChI: InChI=1S/C16H21N5O2/c1-11-13(3-4-14(22)23)15(20-16(17)19-11)21(2)10-7-12-5-8-18-9-6-12/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,22,23)(H2,17,19,20)
• InChIKey: QWRILNOGLXKCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-methyl-6-{methyl[2-(pyridin-4-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-methyl-6-{methyl[2-(pyridin-4-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9360168
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8185658
• LogD (pH = 7.4): -0.6493216
• Log P: -0.5946346
• 摩尔折射率: 89.8216 cm^3
• 极化性: 32.778397 Å^3
• 极化表面积: 105.23 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.43
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 7