N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 784509
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c2c(cnc1CNC(=O)c1cc(Cn3nccc3)ccc1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O/c25-19(21-12-18-20-11-16-6-2-7-17(16)23-18)15-5-1-4-14(10-15)13-24-9-3-8-22-24/h1,3-5,8-11H,2,6-7,12-13H2,(H,21,25)
• InChIKey: PVDBVXVLODECNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.64212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1996984
• LogD (pH = 7.4): 2.1998422
• Log P: 2.199844
• 摩尔折射率: 106.7941 cm^3
• 极化性: 35.60819 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5