N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

• ChemBase编号: 743526
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(ccnc1)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1ccncn1
• InChI: InChI=1S/C13H22N4O/c1-17-8-4-12(5-9-17)18-10-2-6-15-13-3-7-14-11-16-13/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,14,15,16)
• InChIKey: VFFQMKVZBKZBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• IUPAC传统名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine
• 别名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2783797
• LogD (pH = 7.4): -1.4504141
• Log P: 0.15676147
• 摩尔折射率: 74.5896 cm^3
• 极化性: 27.737974 Å^3
• 极化表面积: 50.28 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: 1.17
• LOG S: -0.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6