3-{2-amino-4-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 839514
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(N2CC(C2)c2cnccc2)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CC(C1)c1cccnc1)N
• InChI: InChI=1S/C16H19N5O2/c1-10-13(4-5-14(22)23)15(20-16(17)19-10)21-8-12(9-21)11-3-2-6-18-7-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,22,23)(H2,17,19,20)
• InChIKey: VCOUQUXPWWCEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl}propanoic acid
• 别名: 3-[2-amino-4-methyl-6-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.783647
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2559124
• LogD (pH = 7.4): -1.1741138
• Log P: -1.111874
• 摩尔折射率: 87.8618 cm^3
• 极化性: 32.059406 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.26
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 5