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

• ChemBase编号: 849417
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(nc2c(c1NCc1c(onc1C)C)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)c(NCc1c(C)noc1C)nc(n2)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-12-15(13(2)26-23-12)11-20-18-14-6-8-24(3)9-7-16(14)21-19(22-18)17-5-4-10-25-17/h4-5,10H,6-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: LRETVXLQGVQCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.75844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40982682
• LogD (pH = 7.4): 1.3701679
• Log P: 2.496706
• 摩尔折射率: 112.8569 cm^3
• 极化性: 37.625767 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.83
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4