N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 576794
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(nc(nc(c1C)C)C)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C16H28N4O/c1-12-13(2)18-14(3)19-16(12)17-10-15-6-8-20(11-15)7-5-9-21-4/h15H,5-11H2,1-4H3,(H,17,18,19)
• InChIKey: ULXFYUIDHRQMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.304086
• LogD (pH = 7.4): -0.74582875
• Log P: 1.4797609
• 摩尔折射率: 88.9649 cm^3
• 极化性: 33.030437 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.97
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7