N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 780090
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2c(onc2C)ncn1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O/c1-9-5-6-17-12(7-9)14(11-3-4-11)20-15-13-10(2)21-22-16(13)19-8-18-15/h5-8,11,14H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: KGIHFNGTSFETLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0815508
• LogD (pH = 7.4): 2.0933032
• Log P: 2.0934541
• 摩尔折射率: 84.2054 cm^3
• 极化性: 31.385098 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4