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

• ChemBase编号: 529327
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)N(C)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H34N6O2/c1-24(2)19-14-20(23-16-22-19)25-8-5-18(6-9-25)27-7-3-4-17(15-27)21(28)26-10-12-29-13-11-26/h14,16-18H,3-13,15H2,1-2H3
• InChIKey: VOEYWZUZNKMVCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.5008523
• LogD (pH = 7.4): -1.0737025
• Log P: 1.1324716
• 摩尔折射率: 116.5756 cm^3
• 极化性: 43.37239 Å^3
• 极化表面积: 65.04 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: 0
• Log P: 1.62
• LOG S: -3.52
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4