N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 565220
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(ncc(c1C)C(NC(=O)c1cnc(nc1)NC(C)C)C)c1ccncc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C20H23N7O/c1-12(2)25-20-23-9-16(10-24-20)19(28)27-14(4)17-11-22-18(26-13(17)3)15-5-7-21-8-6-15/h5-12,14H,1-4H3,(H,27,28)(H,23,24,25)
• InChIKey: KVUNITNZOKBHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4821321
• LogD (pH = 7.4): 1.4849049
• Log P: 1.4849405
• 摩尔折射率: 119.546 cm^3
• 极化性: 40.668205 Å^3
• 极化表面积: 105.58 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 6