4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 642180
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)ccnc1N
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H30N6O/c20-19-21-8-5-17(22-19)23-12-6-16(7-13-23)25-11-3-4-15(14-25)18(26)24-9-1-2-10-24/h5,8,15-16H,1-4,6-7,9-14H2,(H2,20,21,22)
• InChIKey: MQVACCDWJSEZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.831234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7648695
• LogD (pH = 7.4): -1.4444581
• Log P: 0.90412813
• 摩尔折射率: 104.9464 cm^3
• 极化性: 38.99325 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: 1.21
• LOG S: -2.85
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3