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

• ChemBase编号: 419102
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)c1cnc(nc1)NC(C)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)NC(C)C)C)c1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-5-15(13-7-6-8-18-9-13)22(4)16(23)14-10-19-17(20-11-14)21-12(2)3/h6-12,15H,5H2,1-4H3,(H,19,20,21)
• InChIKey: RLPWGVAVDWIBII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6498865
• LogD (pH = 7.4): 1.7176188
• Log P: 1.7185731
• 摩尔折射率: 92.2998 cm^3
• 极化性: 34.097897 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.6
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6