2-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 526926
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(occ1CNc1nc(nc2c1CCNCC2)CC)c1ccccc1
• Canonical SMILES: CCc1nc(NCc2coc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5O/c1-2-18-24-17-9-11-21-10-8-16(17)19(25-18)22-12-15-13-26-20(23-15)14-6-4-3-5-7-14/h3-7,13,21H,2,8-12H2,1H3,(H,22,24,25)
• InChIKey: VTZVILOIXKKUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Log P: 3.2289188
• 摩尔折射率: 113.1171 cm^3
• 极化性: 38.977177 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.280516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1166253
• LogD (pH = 7.4): 1.1021436

Provided by Chembridge

• Log P: 2.62
• LOG S: -2.98
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2