3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one

• ChemBase编号: 781761
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nc(nc1CCN(C(=O)CCc1cc(no1)O)CC2)C)NCC=C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H23N5O3/c1-3-8-19-18-14-6-9-23(10-7-15(14)20-12(2)21-18)17(25)5-4-13-11-16(24)22-26-13/h3,11H,1,4-10H2,2H3,(H,22,24)(H,19,20,21)
• InChIKey: MZFMRZFFTPIZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-methyl-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 5-{3-[4-(allylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.1501603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3370904
• LogD (pH = 7.4): 0.46682674
• Log P: 1.3780767
• 摩尔折射率: 100.4082 cm^3
• 极化性: 36.32458 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6