N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 558531
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC1c2c(CCO1)cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)NCC1OCCc2c1cccc2)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)8-5-13-6-9-21-16(23-13)22-11-15-14-4-2-1-3-12(14)7-10-24-15/h1-4,6,9,15H,5,7-8,10-11H2,(H,21,22,23)
• InChIKey: XYJIJCIWROOZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4302275
• LogD (pH = 7.4): 3.4448986
• Log P: 3.445089
• 摩尔折射率: 86.1007 cm^3
• 极化性: 31.216278 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5