4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 864031
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(cc(nc1N)N1CCN(C(=O)C2OCCC2)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H26N6O2/c18-17-19-14(21-5-1-2-6-21)12-15(20-17)22-7-9-23(10-8-22)16(24)13-4-3-11-25-13/h12-13H,1-11H2,(H2,18,19,20)
• InChIKey: IIJLAHMRFLCWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-pyrrolidin-1-yl-6-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0467087
• LogD (pH = 7.4): 1.1221429
• Log P: 1.2280419
• 摩尔折射率: 98.4549 cm^3
• 极化性: 35.65475 Å^3
• 极化表面积: 87.82 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: 0.86
• LOG S: -2.46
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3