4-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 745328
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(N2CCN(C(=O)C3CN(Cc4occc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H28N6O2/c1-15-12-18(23-20(21)22-15)25-7-9-26(10-8-25)19(27)16-4-2-6-24(13-16)14-17-5-3-11-28-17/h3,5,11-12,16H,2,4,6-10,13-14H2,1H3,(H2,21,22,23)
• InChIKey: ZDHVBNUWGQJRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1-piperazinyl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5273366
• LogD (pH = 7.4): -0.6401683
• Log P: 1.234734
• 摩尔折射率: 109.5994 cm^3
• 极化性: 40.590965 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4