N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 363856
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(ncc(C(=O)NCC2CN(CC2)C)cn1)NC(C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C14H23N5O/c1-10(2)18-14-16-7-12(8-17-14)13(20)15-6-11-4-5-19(3)9-11/h7-8,10-11H,4-6,9H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: RGIWAPHWORLWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0689564
• LogD (pH = 7.4): -1.4767389
• Log P: 0.13339388
• 摩尔折射率: 81.5739 cm^3
• 极化性: 29.894547 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.17
• LOG S: -2.68
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5