{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 728475
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(nc(N2CC(CO)(CCC2)CCOC)cc(n1)N)N1CCOCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H29N5O3/c1-24-8-4-17(13-23)3-2-5-22(12-17)15-11-14(18)19-16(20-15)21-6-9-25-10-7-21/h11,23H,2-10,12-13H2,1H3,(H2,18,19,20)
• InChIKey: DYPMROUTFJFPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066554
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.14264838
• LogD (pH = 7.4): 0.9645296
• Log P: 1.0496831
• 摩尔折射率: 99.9947 cm^3
• 极化性: 36.485313 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.47
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6