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

• ChemBase编号: 601755
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN(Cc2n[nH]c(c2)C)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C21H25N5O/c1-14-9-18(25-24-14)13-26(2)12-15-5-3-8-17(10-15)21-22-19(11-20(27)23-21)16-6-4-7-16/h3,5,8-11,16H,4,6-7,12-13H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: QYSGWZVBFKWLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2215182
• LogD (pH = 7.4): 2.531112
• Log P: 2.6665883
• 摩尔折射率: 109.1039 cm^3
• 极化性: 40.493244 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6