N-{2-[bis(propan-2-yl)amino]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 724678
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)c1cnc([nH]c1=O)C1CC1)C
• InChI: InChI=1S/C16H26N4O2/c1-10(2)20(11(3)4)8-7-17-15(21)13-9-18-14(12-5-6-12)19-16(13)22/h9-12H,5-8H2,1-4H3,(H,17,21)(H,18,19,22)
• InChIKey: YOLOJCNZYNFKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(diisopropylamino)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(diisopropylamino)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.861255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.54753
• LogD (pH = 7.4): -1.279996
• Log P: -0.06394176
• 摩尔折射率: 85.896 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.6
• LOG S: -1.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7