2-[methyl(pyridin-3-ylmethyl)amino]-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 689124
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-23(12-15-3-2-4-19-10-15)13-18(25)20-11-16-9-17(22-14-21-16)24-5-7-26-8-6-24/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,20,25)
• InChIKey: PEGDRYBKPLBAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: N~2~-methyl-N~1~-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.321678
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2741244
• LogD (pH = 7.4): -0.11815446
• Log P: -0.0418775
• 摩尔折射率: 99.8186 cm^3
• 极化性: 37.651646 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -0.99
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 7