N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 835113
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCOc1cc(CN(Cc2c3ncccc3ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C25H25N5O4/c1-30(16-19-7-3-6-18-8-4-10-26-23(18)19)15-17-5-2-9-20(13-17)34-12-11-27-24(32)21-14-22(31)29-25(33)28-21/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,32)(H2,28,29,31,33)
• InChIKey: WLFOWAYFLFNAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.043472
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3335731
• LogD (pH = 7.4): 0.3703819
• Log P: 1.1038104
• 摩尔折射率: 127.6223 cm^3
• 极化性: 49.80242 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.75
• LOG S: -4.37
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 9