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

• ChemBase编号: 744380
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(N(Cc2noc(c2)c2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5O/c1-14-22-18-9-11-21-10-8-17(18)20(23-14)25(2)13-16-12-19(26-24-16)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3
• InChIKey: QJBBSQYNRXDXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1873871
• LogD (pH = 7.4): 1.044971
• Log P: 3.1700456
• 摩尔折射率: 103.3697 cm^3
• 极化性: 39.665524 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.54
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4