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

• ChemBase编号: 640654
• 分子式: C15H17F3N6
• 平均质量: 338.3308896
• 单一同位素质量: 338.14667923
• SMILES: C(c1nc(nc(c1)C)CNc1c2c(ncn1)CCNCC2)(F)(F)F
• Canonical SMILES: Cc1nc(CNc2ncnc3c2CCNCC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c1-9-6-12(15(16,17)18)24-13(23-9)7-20-14-10-2-4-19-5-3-11(10)21-8-22-14/h6,8,19H,2-5,7H2,1H3,(H,20,21,22)
• InChIKey: XMJIUUDOTKORPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.058146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5087012
• LogD (pH = 7.4): -0.30936784
• Log P: 1.7801749
• 摩尔折射率: 84.9452 cm^3
• 极化性: 30.256857 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 0.99
• LOG S: -1.5
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3