N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 435102
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCN2CCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N4O3/c1-20-15(12-16(23)21(2)18(20)25)17(24)19-9-5-10-22-11-8-13-6-3-4-7-14(13)22/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,24)
• InChIKey: VDUGDCRLHFEJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.318982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5883413
• LogD (pH = 7.4): 0.6452579
• Log P: 0.64603406
• 摩尔折射率: 96.4795 cm^3
• 极化性: 35.446598 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5