N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 316216
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1c2c(onc2C)ncn1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H17N5O/c1-9-10(2)21-14-5-4-12(6-13(9)14)7-18-16-15-11(3)22-23-17(15)20-8-19-16/h4-6,8,21H,7H2,1-3H3,(H,18,19,20)
• InChIKey: BNLHXYTWEMBWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.1695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5308578
• LogD (pH = 7.4): 2.5353863
• Log P: 2.5354445
• 摩尔折射率: 91.4334 cm^3
• 极化性: 34.450535 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.92
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 3