4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 407794
• 分子式: C15H17ClN6O
• 平均质量: 332.78808
• 单一同位素质量: 332.11523687
• SMILES: c1(C(=O)N2CCN(c3ncccc3Cl)CC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C15H17ClN6O/c1-10-9-12(20-15(17)19-10)14(23)22-7-5-21(6-8-22)13-11(16)3-2-4-18-13/h2-4,9H,5-8H2,1H3,(H2,17,19,20)
• InChIKey: NAEKSRPXTKNSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]-6-methylpyrimidin-2-amine
• 别名: 4-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]carbonyl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.17733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3708997
• LogD (pH = 7.4): 1.4330233
• Log P: 1.4338781
• 摩尔折射率: 89.97 cm^3
• 极化性: 32.71465 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2