1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 778593
• 分子式: C17H25F3N4
• 平均质量: 342.4024096
• 单一同位素质量: 342.20313148
• SMILES: c1(N2CCN(C3CCCC3)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCN(CC1)C1CCCC1)(F)F
• InChI: InChI=1S/C17H25F3N4/c18-17(19,20)8-6-14-7-9-21-16(22-14)24-11-3-10-23(12-13-24)15-4-1-2-5-15/h7,9,15H,1-6,8,10-13H2
• InChIKey: UIYVXMBUBVOCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24711265
• LogD (pH = 7.4): 1.6910794
• Log P: 3.5649827
• 摩尔折射率: 89.0283 cm^3
• 极化性: 32.82715 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.0
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4