2-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 707917
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)9-19-5-4-12(10-19)6-16-14(20)13-7-17-15(21-3)18-8-13/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,16,20)
• InChIKey: XHHNLFILTCXUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4704502
• LogD (pH = 7.4): -1.4440892
• Log P: 0.9738647
• 摩尔折射率: 82.4201 cm^3
• 极化性: 31.286606 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6