1-{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 604211
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1c(cc(nc1N)N1CCC(C(CC(C)C)O)CC1)N1CCN(CC1)C
• Canonical SMILES: CC(CC(C1CCN(CC1)c1cc(nc(n1)N)N1CCN(CC1)C)O)C
• InChI: InChI=1S/C19H34N6O/c1-14(2)12-16(26)15-4-6-24(7-5-15)17-13-18(22-19(20)21-17)25-10-8-23(3)9-11-25/h13-16,26H,4-12H2,1-3H3,(H2,20,21,22)
• InChIKey: UVAAROKEJQHBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93511
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29373556
• LogD (pH = 7.4): 2.2439494
• Log P: 2.6010635
• 摩尔折射率: 109.5377 cm^3
• 极化性: 40.26236 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.79
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5