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

• ChemBase编号: 700417
• 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(CN2CCC(CC2)N)cc1
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H26N6O/c22-18-6-11-26(12-7-18)15-16-2-4-17(5-3-16)21-24-19(14-20(28)25-21)8-13-27-10-1-9-23-27/h1-5,9-10,14,18H,6-8,11-13,15,22H2,(H,24,25,28)
• InChIKey: JKXSTDFOIGSHGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.32

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.071413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6165905
• LogD (pH = 7.4): -2.2173572
• Log P: -0.22074164
• 摩尔折射率: 122.873 cm^3
• 极化性: 42.021034 Å^3
• 极化表面积: 88.54 Å^2