2-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 817139
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2n[nH]c3c2CCCCC3)C)cc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-15-12-21(28)24-22(23-15)17-10-8-16(9-11-17)13-27(2)14-20-18-6-4-3-5-7-19(18)25-26-20/h8-12H,3-7,13-14H2,1-2H3,(H,25,26)(H,23,24,28)
• InChIKey: SIOILUAOBZDGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]phenyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.077684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7295041
• LogD (pH = 7.4): 3.0999107
• Log P: 3.2596054
• 摩尔折射率: 114.2745 cm^3
• 极化性: 42.256413 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5