6-methyl-2-(morpholin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 700691
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(cc(n1)C)NCCN1CCCC1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCN2CCCC2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H25N5O/c1-13-12-14(16-4-7-19-5-2-3-6-19)18-15(17-13)20-8-10-21-11-9-20/h12H,2-11H2,1H3,(H,16,17,18)
• InChIKey: QGWAIDSMLDXVJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1994987
• LogD (pH = 7.4): -0.3417913
• Log P: 1.2411127
• 摩尔折射率: 86.8303 cm^3
• 极化性: 31.75862 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.39
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5