6-{[(6-hydroxypyrimidin-4-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 576549
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)(c1cnc(NCc2cc(ncn2)O)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1ncnc(c1)O)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)11-26-6-5-15(12-26)8-23-20(28)16-3-4-18(21-9-16)22-10-17-7-19(27)25-13-24-17/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,21,22)(H,23,28)(H,24,25,27)
• InChIKey: OYOVUOYKOMVYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(6-hydroxypyrimidin-4-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(6-hydroxypyrimidin-4-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-{[(6-hydroxypyrimidin-4-yl)methyl]amino}-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.835615
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1541367
• LogD (pH = 7.4): -1.0573331
• Log P: 1.3991504
• 摩尔折射率: 110.7461 cm^3
• 极化性: 41.037586 Å^3
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 8