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

• ChemBase编号: 521072
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)NCC1COc2c(O1)cccc2)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)7-5-11-6-8-20-15(22-11)21-9-12-10-23-13-3-1-2-4-14(13)24-12/h1-4,6,8,12H,5,7,9-10H2,(H,20,21,22)
• InChIKey: DJLUWAYXNRBSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.027611
• LogD (pH = 7.4): 3.0423646
• Log P: 3.0425563
• 摩尔折射率: 82.1814 cm^3
• 极化性: 30.20991 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: 2.83
• LOG S: -4.09
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5