4-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 734888
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(C(=O)N2CCC(CN3CCN(CC3)C)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H32N6O/c1-14(2)16-12-17(22-19(20)21-16)18(26)25-6-4-15(5-7-25)13-24-10-8-23(3)9-11-24/h12,14-15H,4-11,13H2,1-3H3,(H2,20,21,22)
• InChIKey: MSWBQGTXPIPCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.131397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9430991
• LogD (pH = 7.4): -0.38128546
• Log P: 1.292857
• 摩尔折射率: 105.9806 cm^3
• 极化性: 39.820026 Å^3
• 极化表面积: 78.59 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: 0.41
• LOG S: -2.18
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4