3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 727522
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1ccncc1)Cc1ccncc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C18H19N5O3/c24-16(2-1-15-17(25)22-18(26)21-15)23(11-13-3-7-19-8-4-13)12-14-5-9-20-10-6-14/h3-10,15H,1-2,11-12H2,(H2,21,22,25,26)
• InChIKey: XADIVAYMIBOUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N,N-bis(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.634958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7998285
• LogD (pH = 7.4): -0.58632773
• Log P: -0.580596
• 摩尔折射率: 92.8574 cm^3
• 极化性: 35.793316 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -0.44
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7