1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 582855
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2CC(CN(C(=O)C)CC2)O)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H21N5O3/c1-12(24)22-7-8-23(11-14(25)10-22)17(26)15-9-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,9,14,25H,7-8,10-11H2,1H3,(H2,19,20,21)
• InChIKey: ZGDDBMRBCJZAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(2-amino-4-phenyl-5-pyrimidinyl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.457702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3268856
• LogD (pH = 7.4): -0.32567292
• Log P: -0.3256574
• 摩尔折射率: 97.2885 cm^3
• 极化性: 37.467316 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.02
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 2