N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 343888
• 分子式: C18H21F3N4
• 平均质量: 350.3813496
• 单一同位素质量: 350.17183135
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: Cc1nc(N(Cc2ccccc2C(F)(F)F)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21F3N4/c1-12-23-16-8-10-22-9-7-14(16)17(24-12)25(2)11-13-5-3-4-6-15(13)18(19,20)21/h3-6,22H,7-11H2,1-2H3
• InChIKey: ZSVUKGUQRQSOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,2-dimethyl-N-[2-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5338624
• LogD (pH = 7.4): 1.7679768
• Log P: 3.89347
• 摩尔折射率: 93.4099 cm^3
• 极化性: 33.72953 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.83
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3