2-{[2-amino-6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 764152
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(N2Cc3c(OCCC2)c(OC)ccc3)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C17H23N5O3/c1-24-13-5-2-4-12-11-22(7-3-9-25-16(12)13)15-10-14(19-6-8-23)20-17(18)21-15/h2,4-5,10,23H,3,6-9,11H2,1H3,(H3,18,19,20,21)
• InChIKey: MHRSHRPNRWNTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.570984
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.08273373
• LogD (pH = 7.4): 1.143965
• Log P: 1.276796
• 摩尔折射率: 99.3458 cm^3
• 极化性: 35.71001 Å^3
• 极化表面积: 105.76 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: 5
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5