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

• ChemBase编号: 677855
• 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)NCCCN1Cc2c(C1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCN2Cc3c(C2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N4O3/c1-20-15(10-16(23)21(2)18(20)25)17(24)19-8-5-9-22-11-13-6-3-4-7-14(13)12-22/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: INMFSQNZRMXMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1288679
• LogD (pH = 7.4): -0.38860703
• Log P: 0.19072576
• 摩尔折射率: 95.8386 cm^3
• 极化性: 35.892204 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5