6-(aminomethyl)-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 771902
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN2CCC(Cn3nccc3)CC2)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c22-13-19-12-20(28)25-21(24-19)18-4-1-3-17(11-18)14-26-9-5-16(6-10-26)15-27-8-2-7-23-27/h1-4,7-8,11-12,16H,5-6,9-10,13-15,22H2,(H,24,25,28)
• InChIKey: WJSFRPFCIDNSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(3-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.332152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7744474
• LogD (pH = 7.4): -1.5393062
• Log P: 0.4864341
• 摩尔折射率: 122.8256 cm^3
• 极化性: 42.021072 Å^3
• 极化表面积: 88.54 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: 2
• Log P: 0.34
• LOG S: -3.56
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6