N,4-dimethyl-6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 440131
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H34N6O2/c1-16-14-19(24-21(22-2)23-16)25-8-5-18(6-9-25)27-7-3-4-17(15-27)20(28)26-10-12-29-13-11-26/h14,17-18H,3-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: XOKYTBSGDAVLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: N,4-dimethyl-6-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.997635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.451424
• LogD (pH = 7.4): -1.9619515
• Log P: 0.71290445
• 摩尔折射率: 116.5648 cm^3
• 极化性: 43.300373 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.83
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4