5-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 634950
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncc(c1N)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H32N6O2/c1-15-13-22-20(23-18(15)21)25-7-4-17(5-8-25)26-6-2-3-16(14-26)19(27)24-9-11-28-12-10-24/h13,16-17H,2-12,14H2,1H3,(H2,21,22,23)
• InChIKey: YBXINNOASBAIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 5-methyl-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: 1
• LogD (pH = 5.5): -3.6323776
• LogD (pH = 7.4): -1.3238707
• Log P: 0.7932516
• 摩尔折射率: 111.5211 cm^3
• 极化性: 41.464985 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.91
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3