2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 843836
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nc(c1)N)C)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C16H27N5O/c1-12(20-7-9-22-10-8-20)14-3-5-21(6-4-14)16-11-15(17)18-13(2)19-16/h11-12,14H,3-10H2,1-2H3,(H2,17,18,19)
• InChIKey: AAXHOCLMXJYRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-methyl-6-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.258854
• LogD (pH = 7.4): -0.12699252
• Log P: 1.8095148
• 摩尔折射率: 90.8651 cm^3
• 极化性: 33.59564 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.07
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3