N-cyclopropyl-3-[4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 694134
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N5O4/c24-15(21-13-6-7-13)8-3-11-1-4-14(5-2-11)22-17(26)19-9-12-10-20-18(27)23-16(12)25/h1-2,4-5,10,13H,3,6-9H2,(H,21,24)(H2,19,22,26)(H2,20,23,25,27)
• InChIKey: JVYJKGMZLGEMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[4-({[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-cyclopropyl-3-{4-[({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.668455
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.15626211
• LogD (pH = 7.4): -0.15854056
• Log P: -0.15623294
• 摩尔折射率: 98.1729 cm^3
• 极化性: 36.772823 Å^3
• 极化表面积: 128.43 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: 4
• 质子供体: 5
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 7