6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 619687
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)N)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C19H30N6O/c20-17-12-18(22-14-21-17)23-10-5-16(6-11-23)25-9-3-4-15(13-25)19(26)24-7-1-2-8-24/h12,14-16H,1-11,13H2,(H2,20,21,22)
• InChIKey: FUAYYUPZLMJCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0022016
• LogD (pH = 7.4): -1.4567496
• Log P: 0.81979966
• 摩尔折射率: 105.3139 cm^3
• 极化性: 38.98922 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.82
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3