1-(2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 716695
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(N(Cc2n(ccn2)C)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1nccn1C)C
• InChI: InChI=1S/C15H22N6O/c1-19-9-7-16-14(19)11-20(2)15-17-6-5-13(18-15)21-8-3-4-12(22)10-21/h5-7,9,12,22H,3-4,8,10-11H2,1-2H3
• InChIKey: GGQPIBUIDBKLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{methyl[(1-methylimidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4331617
• LogD (pH = 7.4): 1.0944878
• Log P: 1.2173749
• 摩尔折射率: 87.1336 cm^3
• 极化性: 31.782536 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.13
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4