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

• ChemBase编号: 761733
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C)CC1CC1
• InChI: InChI=1S/C19H32N6O/c1-23-7-9-24(10-8-23)16-11-17(22-18(20)21-16)25-6-2-5-19(13-25,14-26)12-15-3-4-15/h11,15,26H,2-10,12-14H2,1H3,(H2,20,21,22)
• InChIKey: IGBZLNSARJREOD-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-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: [1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.065258
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7131423
• LogD (pH = 7.4): 1.820443
• Log P: 2.176717
• 摩尔折射率: 107.6378 cm^3
• 极化性: 39.536922 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: 1.95
• LOG S: -2.49
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5