{1-methyl-4-[6-(propan-2-yl)pyrimidin-4-yl]piperazin-2-yl}methanol

• ChemBase编号: 793631
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(c2cc(ncn2)C(C)C)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-10(2)12-6-13(15-9-14-12)17-5-4-16(3)11(7-17)8-18/h6,9-11,18H,4-5,7-8H2,1-3H3
• InChIKey: URGAIOCFAOFQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-4-[6-(propan-2-yl)pyrimidin-4-yl]piperazin-2-yl}methanol
• IUPAC传统名: [4-(6-isopropylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol
• 别名: [4-(6-isopropylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5446372
• LogD (pH = 7.4): 1.1215149
• Log P: 1.3439138
• 摩尔折射率: 73.2699 cm^3
• 极化性: 27.586784 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3