6-butyl-2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 717663
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(Cc2n[nH]c(c2)C)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H27N5O/c1-4-5-6-18-12-20(27)23-21(22-18)17-9-7-16(8-10-17)13-26(3)14-19-11-15(2)24-25-19/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)(H,22,23,27)
• InChIKey: KIMFLLFXGAVFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-butyl-2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7346644
• LogD (pH = 7.4): 3.0662663
• Log P: 3.20991
• 摩尔折射率: 111.0355 cm^3
• 极化性: 41.223988 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 8