N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 531188
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(C(=O)N2CCCC2)nc(NCc2cc(N3CCOCC3)ncn2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NCc1ncnc(c1)N1CCOCC1)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c26-18(25-3-1-2-4-25)15-11-19-12-16(23-15)20-10-14-9-17(22-13-21-14)24-5-7-27-8-6-24/h9,11-13H,1-8,10H2,(H,20,23)
• InChIKey: XUOGPLFOZHSTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 15.82995
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.05754489
• LogD (pH = 7.4): 0.06116605
• Log P: 0.06121242
• 摩尔折射率: 102.8636 cm^3
• 极化性: 37.326138 Å^3
• 极化表面积: 96.37 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.89
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 5