N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 588829
• 分子式: C15H16F3N5
• 平均质量: 323.3162496
• 单一同位素质量: 323.1357802
• SMILES: C(Nc1c2c(ncn1)CCNCC2)(C(F)(F)F)c1ncccc1
• Canonical SMILES: FC(C(c1ccccn1)Nc1ncnc2c1CCNCC2)(F)F
• InChI: InChI=1S/C15H16F3N5/c16-15(17,18)13(12-3-1-2-6-20-12)23-14-10-4-7-19-8-5-11(10)21-9-22-14/h1-3,6,9,13,19H,4-5,7-8H2,(H,21,22,23)
• InChIKey: SUCVEISXSVCFNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.069888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3923125
• LogD (pH = 7.4): -0.29061526
• Log P: 1.7890182
• 摩尔折射率: 81.0933 cm^3
• 极化性: 29.338837 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: 0.07
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3