3-[({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 376604
• 分子式: C18H21N9O2
• 平均质量: 395.41844
• 单一同位素质量: 395.18182096
• SMILES: [nH]1c(=O)[nH]nc1CNc1ncc(C(=O)N2CCN(c3ncccn3)CCC2)cc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N9O2/c28-16(26-7-2-8-27(10-9-26)17-19-5-1-6-20-17)13-3-4-14(21-11-13)22-12-15-23-18(29)25-24-15/h1,3-6,11H,2,7-10,12H2,(H,21,22)(H2,23,24,25,29)
• InChIKey: IYBYRQXKELPUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[({5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.414581
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.20902604
• LogD (pH = 7.4): -0.22151005
• Log P: -0.18425274
• 摩尔折射率: 107.911 cm^3
• 极化性: 38.80047 Å^3
• 极化表面积: 127.74 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: 6
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.55
• 极化表面积: 135.79 Å^2
• 可自由旋转的化学键: 5