N2,N2-dimethyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 532594
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(nc(cc1N1CCC(C(N2CCOCC2)C)CC1)N)N(C)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-13(22-8-10-24-11-9-22)14-4-6-23(7-5-14)16-12-15(18)19-17(20-16)21(2)3/h12-14H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: GBHRNKIYSIZIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-6-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0572832
• LogD (pH = 7.4): 0.88990575
• Log P: 1.9900798
• 摩尔折射率: 100.6153 cm^3
• 极化性: 36.655636 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.48
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4