N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 333861
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1noc(c1)C1CC1)C)N
• InChI: InChI=1S/C16H21N5O/c1-4-5-13-10(2)18-16(17)19-15(13)21(3)9-12-8-14(22-20-12)11-6-7-11/h4,8,11H,1,5-7,9H2,2-3H3,(H2,17,18,19)
• InChIKey: MXEBCTZVBJKIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-[(5-cyclopropylisoxazol-3-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.981777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8339097
• LogD (pH = 7.4): 2.0733013
• Log P: 2.6258588
• 摩尔折射率: 88.8651 cm^3
• 极化性: 31.841957 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.92
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6