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

• ChemBase编号: 847250
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1noc(n1)C1CCCC1)C)N
• InChI: InChI=1S/C17H24N6O/c1-4-7-13-11(2)19-17(18)21-15(13)23(3)10-14-20-16(24-22-14)12-8-5-6-9-12/h4,12H,1,5-10H2,2-3H3,(H2,18,19,21)
• InChIKey: KBIFDOOLEHNCOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.979383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9743444
• LogD (pH = 7.4): 3.196714
• Log P: 3.7379644
• 摩尔折射率: 96.7709 cm^3
• 极化性: 34.660614 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.55
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6