{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 708965
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C18H30N6O/c1-3-5-18(14-25)6-4-7-24(13-18)16-12-15(20-17(19)21-16)23-10-8-22(2)9-11-23/h3,12,25H,1,4-11,13-14H2,2H3,(H2,19,20,21)
• InChIKey: OZVCUWWYPGLCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056071
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84033614
• LogD (pH = 7.4): 1.6931766
• Log P: 2.0494359
• 摩尔折射率: 104.9355 cm^3
• 极化性: 38.179653 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: 1.71
• LOG S: -2.18
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5