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

• ChemBase编号: 455855
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)23-20-21-11-17(12-22-20)19(26)24-18-9-6-10-25(14-18)13-16-7-4-3-5-8-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,24,26)(H,21,22,23)
• InChIKey: DKNAVOSBEGTAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5578596
• LogD (pH = 7.4): 1.0314839
• Log P: 2.6474912
• 摩尔折射率: 106.9799 cm^3
• 极化性: 40.206467 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6