5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 652632
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(ncc(CN2CCN(C3CCCC3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H29N5/c1-2-18-17-19-12-15(13-20-17)14-21-8-5-9-22(11-10-21)16-6-3-4-7-16/h12-13,16H,2-11,14H2,1H3,(H,18,19,20)
• InChIKey: NBALKIIEKQGHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-ethylpyrimidin-2-amine
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7215931
• LogD (pH = 7.4): -0.7172371
• Log P: 1.7612855
• 摩尔折射率: 93.4821 cm^3
• 极化性: 35.215668 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.7
• LOG S: -1.86
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5