2-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 568139
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: c1(nn(c(c1)C)CCNc1nc(nc2c1CCNCC2)C)C(F)(F)F
• Canonical SMILES: Cc1nc(NCCn2nc(cc2C)C(F)(F)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H21F3N6/c1-10-9-14(16(17,18)19)24-25(10)8-7-21-15-12-3-5-20-6-4-13(12)22-11(2)23-15/h9,20H,3-8H2,1-2H3,(H,21,22,23)
• InChIKey: HFLNEHAXRZMHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.839497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.176347
• LogD (pH = 7.4): 0.07174432
• Log P: 2.20293
• 摩尔折射率: 102.3326 cm^3
• 极化性: 32.362194 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.31
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4