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

• ChemBase编号: 599953
• 分子式: C16H27ClN6O
• 平均质量: 354.87818
• 单一同位素质量: 354.19348719
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NCCN2CCOCC2)c(c(n1)C)Cl
• InChI: InChI=1S/C16H27ClN6O/c1-12-14(17)15(21-16(18)20-12)23-5-2-13(3-6-23)19-4-7-22-8-10-24-11-9-22/h13,19H,2-11H2,1H3,(H2,18,20,21)
• InChIKey: QNHVDLIHAACRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-methyl-6-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-chloro-4-methyl-6-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 5-chloro-4-methyl-6-{4-[(2-morpholin-4-ylethyl)amino]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.950706
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9200215
• LogD (pH = 7.4): -1.9007397
• Log P: 0.78141403
• 摩尔折射率: 98.7571 cm^3
• 极化性: 37.04037 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.95
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5