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

• ChemBase编号: 435430
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: C=CCc1c(NCCc2noc(n2)C2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C17H24N6O/c1-3-6-13-11(2)20-17(18)22-15(13)19-10-9-14-21-16(24-23-14)12-7-4-5-8-12/h3,12H,1,4-10H2,2H3,(H3,18,19,20,22)
• InChIKey: QNYACAYUKYGBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.011642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4818087
• LogD (pH = 7.4): 2.6310809
• Log P: 3.2829533
• 摩尔折射率: 97.2355 cm^3
• 极化性: 34.58543 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.76
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 7