6-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 795181
• 分子式: C28H29N5O4
• 平均质量: 499.56096
• 单一同位素质量: 499.22195443
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C28H29N5O4/c1-32(18-20-6-3-9-24-23(20)8-4-12-29-24)17-19-5-2-7-22(15-19)37-21-10-13-33(14-11-21)27(35)25-16-26(34)31-28(36)30-25/h2-9,12,15-16,21H,10-11,13-14,17-18H2,1H3,(H2,30,31,34,36)
• InChIKey: GFQSAWWCBVCNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.161749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.260431
• LogD (pH = 7.4): 0.36228475
• Log P: 1.2390679
• 摩尔折射率: 139.951 cm^3
• 极化性: 54.59816 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.43
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 7