2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 756057
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1nc(NC2CCN(CC2)CC2CCCO2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C20H33N5O/c1-15-22-19(16-4-8-21-9-5-16)13-20(23-15)24-17-6-10-25(11-7-17)14-18-3-2-12-26-18/h13,16-18,21H,2-12,14H2,1H3,(H,22,23,24)
• InChIKey: UVSPRPGETARMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.683113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1304326
• LogD (pH = 7.4): -2.428752
• Log P: 1.3055491
• 摩尔折射率: 106.5829 cm^3
• 极化性: 40.542267 Å^3
• 极化表面积: 62.31 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: 1.38
• LOG S: -1.99
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5