5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 655085
• 分子式: C23H40N6
• 平均质量: 400.6039
• 单一同位素质量: 400.33144531
• SMILES: N1(CC(CN(Cc2cnc(nc2)N)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: Nc1ncc(cn1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H40N6/c24-23-25-15-21(16-26-23)18-28(14-13-27-10-4-1-5-11-27)17-20-7-6-12-29(19-20)22-8-2-3-9-22/h15-16,20,22H,1-14,17-19H2,(H2,24,25,26)
• InChIKey: KTQCMTSBZHKDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)pyrimidin-2-amine
• 别名: 5-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1160836
• LogD (pH = 7.4): -1.956537
• Log P: 2.5936685
• 摩尔折射率: 122.656 cm^3
• 极化性: 47.07262 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.07
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8