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

• ChemBase编号: 591195
• 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)nccc1N(C)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N(C)C
• InChI: InChI=1S/C21H34N6O2/c1-24(2)19-5-8-22-21(23-19)26-10-6-18(7-11-26)27-9-3-4-17(16-27)20(28)25-12-14-29-15-13-25/h5,8,17-18H,3-4,6-7,9-16H2,1-2H3
• InChIKey: AGBQKOGVVDTVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-2-[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): -3.223155
• LogD (pH = 7.4): -0.8923885
• Log P: 1.2168
• 摩尔折射率: 116.2081 cm^3
• 极化性: 43.376583 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: 2.57
• LOG S: -4.33
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4