4-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 710878
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)nc(nc(c1CC=C)C)N
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CC(C1)N1CCCCC1C)N
• InChI: InChI=1S/C17H27N5/c1-4-7-15-13(3)19-17(18)20-16(15)21-10-14(11-21)22-9-6-5-8-12(22)2/h4,12,14H,1,5-11H2,2-3H3,(H2,18,19,20)
• InChIKey: OCQDGJYCRPBFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.981438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9392063
• LogD (pH = 7.4): 1.8897209
• Log P: 3.0058656
• 摩尔折射率: 93.2707 cm^3
• 极化性: 34.502693 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.2
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4