5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 663206
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(ncc(CN2CCC(C3CCN(CC3)C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H35N5O/c1-25-8-4-18(5-9-25)19-6-10-26(11-7-19)16-17-13-22-21(23-14-17)24-15-20-3-2-12-27-20/h13-14,18-20H,2-12,15-16H2,1H3,(H,22,23,24)
• InChIKey: QEEXSYBVIYMQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.62916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2147093
• LogD (pH = 7.4): -0.96414185
• Log P: 1.6733621
• 摩尔折射率: 112.0246 cm^3
• 极化性: 42.541027 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.98
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6