4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 483069
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(N2CCOCC2)c(CNc2nc(cc(n2)C)C)cccn1
• Canonical SMILES: Cc1nc(NCc2cccnc2N2CCOCC2)nc(c1)C
• InChI: InChI=1S/C16H21N5O/c1-12-10-13(2)20-16(19-12)18-11-14-4-3-5-17-15(14)21-6-8-22-9-7-21/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: LLXPWFCPWKBTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.812003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6325949
• LogD (pH = 7.4): 1.4304742
• Log P: 1.4548416
• 摩尔折射率: 88.3174 cm^3
• 极化性: 32.21235 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 1.82
• LOG S: -4.18
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4