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

• ChemBase编号: 844606
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(ncc(C(=O)NCC(N2CCCCC2)c2cnccc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N6O/c1-15(2)25-20-23-12-17(13-24-20)19(27)22-14-18(16-7-6-8-21-11-16)26-9-4-3-5-10-26/h6-8,11-13,15,18H,3-5,9-10,14H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: KUIZYVKWFWICCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49737602
• LogD (pH = 7.4): 1.1360828
• Log P: 1.4845774
• 摩尔折射率: 108.2916 cm^3
• 极化性: 40.420216 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -0.98
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7