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

• ChemBase编号: 701672
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(nccc1N1CC(CC1)O)N(CCn1c(ncc1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H22N6O/c1-12-16-6-8-20(12)10-9-19(2)15-17-5-3-14(18-15)21-7-4-13(22)11-21/h3,5-6,8,13,22H,4,7,9-11H2,1-2H3
• InChIKey: SNROZXAVZKLRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3457834
• LogD (pH = 7.4): 0.46624735
• Log P: 0.8271582
• 摩尔折射率: 87.0791 cm^3
• 极化性: 31.70935 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.75
• LOG S: -2.05
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5