6-(methoxymethyl)-2-(3-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 655382
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(C2c3c(CCC2)cccc3)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-27(22-12-6-9-18-8-3-4-11-21(18)22)15-17-7-5-10-19(13-17)24-25-20(16-29-2)14-23(28)26-24/h3-5,7-8,10-11,13-14,22H,6,9,12,15-16H2,1-2H3,(H,25,26,28)
• InChIKey: WHLMLCCYCDJMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.726848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56334037
• LogD (pH = 7.4): 2.1128087
• Log P: 3.2112546
• 摩尔折射率: 117.4713 cm^3
• 极化性: 44.387894 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.16
• LOG S: -4.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6