1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 780702
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-16-26-20(17-5-10-23-11-6-17)14-21(27-16)28-12-7-18(8-13-28)22(29)25-15-19-4-2-3-9-24-19/h2-4,9,14,17-18,23H,5-8,10-13,15H2,1H3,(H,25,29)
• InChIKey: DKFUCGAGQKLKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.840809
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7068756
• LogD (pH = 7.4): -0.7445756
• Log P: 1.7533191
• 摩尔折射率: 114.1462 cm^3
• 极化性: 43.429714 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.08
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5