N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 461569
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccc2c(c1)OCCCO2)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)6-4-13-5-7-21-16(23-13)22-11-12-2-3-14-15(10-12)25-9-1-8-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,21,22,23)
• InChIKey: SZGWVJJAIVKJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.762332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9512477
• LogD (pH = 7.4): 2.9653187
• Log P: 2.9655013
• 摩尔折射率: 87.9002 cm^3
• 极化性: 32.01928 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5