2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 493139
• 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)CCn1nccc1)c1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C21H26N6O/c28-20-15-19(7-13-27-12-2-9-23-27)24-21(25-20)18-5-3-17(4-6-18)16-26-11-1-8-22-10-14-26/h2-6,9,12,15,22H,1,7-8,10-11,13-14,16H2,(H,24,25,28)
• InChIKey: OVLWXFPHZRDYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.034914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7730508
• LogD (pH = 7.4): -1.5797625
• Log P: 0.059218258
• 摩尔折射率: 123.112 cm^3
• 极化性: 42.021034 Å^3
• 极化表面积: 74.55 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: 0.75
• LOG S: -2.6
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6