3-{2-amino-4-methyl-6-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 663838
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1noc2c1CCCC2)C)N
• InChI: InChI=1S/C17H23N5O3/c1-10-11(7-8-15(23)24)16(20-17(18)19-10)22(2)9-13-12-5-3-4-6-14(12)25-21-13/h3-9H2,1-2H3,(H,23,24)(H2,18,19,20)
• InChIKey: WYSSNDPNJOHXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9991107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.050437633
• LogD (pH = 7.4): -0.07933331
• Log P: 0.04067303
• 摩尔折射率: 95.657 cm^3
• 极化性: 34.435432 Å^3
• 极化表面积: 118.37 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: 2.21
• LOG S: -3.45
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 6