2,5-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 843851
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc2NCCN2CC(c3c(C)cccc3)CC2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C20H25N5O/c1-13-6-4-5-7-17(13)16-8-10-25(12-16)11-9-21-19-18-20(23-14(2)22-19)26-15(3)24-18/h4-7,16H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: AXVITAJEZCKVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.143642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13353066
• LogD (pH = 7.4): 1.4732857
• Log P: 3.1959615
• 摩尔折射率: 104.0803 cm^3
• 极化性: 39.175446 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5