N4,N4-diethyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 729115
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1CC(C1)N1CCCCC1C)CC
• InChI: InChI=1S/C17H30N6/c1-4-21(5-2)15-10-16(20-17(18)19-15)22-11-14(12-22)23-9-7-6-8-13(23)3/h10,13-14H,4-9,11-12H2,1-3H3,(H2,18,19,20)
• InChIKey: NXVGYWMIJAJOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.026518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44733673
• LogD (pH = 7.4): 2.2775173
• Log P: 3.192042
• 摩尔折射率: 98.6312 cm^3
• 极化性: 35.956642 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.17
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5