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

• ChemBase编号: 633262
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(NCC2OCCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NCC2CCCO2)c(c(n1)C)Cl
• InChI: InChI=1S/C15H24ClN5O/c1-10-13(16)14(20-15(17)19-10)21-6-4-11(5-7-21)18-9-12-3-2-8-22-12/h11-12,18H,2-9H2,1H3,(H2,17,19,20)
• InChIKey: ZMDHLZCTCNMKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.950706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2617342
• LogD (pH = 7.4): -1.2183403
• Log P: 1.399859
• 摩尔折射率: 89.9182 cm^3
• 极化性: 33.676567 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.95
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4