1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 504179
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc(c(nc1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1cnc(c(c1)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-7-13(8-18-12(11)2)9-19-16-17-5-3-15(20-16)21-6-4-14(22)10-21/h3,5,7-8,14,22H,4,6,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: PGHCKBACIPKWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[(5,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.484169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45188698
• LogD (pH = 7.4): 1.1453574
• Log P: 1.3134931
• 摩尔折射率: 88.5515 cm^3
• 极化性: 32.138668 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 1.49
• LOG S: -1.35
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4