3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 570751
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCc1c(NC[C@H]2CCc3c(O2)cccc3)nc(nc1C)N
• InChI: InChI=1S/C18H22N4O3/c1-11-14(8-9-16(23)24)17(22-18(19)21-11)20-10-13-7-6-12-4-2-3-5-15(12)25-13/h2-5,13H,6-10H2,1H3,(H,23,24)(H3,19,20,21,22)/t13-/m1/s1
• InChIKey: POBUILXTIRPXCI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8024523
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.20950525
• LogD (pH = 7.4): 0.10867029
• Log P: 0.20264249
• 摩尔折射率: 96.5091 cm^3
• 极化性: 35.47251 Å^3
• 极化表面积: 110.36 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: 5
• 质子供体: 3
• Log P: 3.02
• LOG S: -3.81
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 6