N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 828896
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCC3
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O3/c26-19(8-10-25-11-9-20(27)24-21(25)28)22-13-14-6-7-18-16(12-14)15-4-2-1-3-5-17(15)23-18/h6-7,9,11-12,23H,1-5,8,10,13H2,(H,22,26)(H,24,27,28)
• InChIKey: PGUCJLUXNAYUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9842427
• LogD (pH = 7.4): 1.982405
• Log P: 1.9842662
• 摩尔折射率: 106.1827 cm^3
• 极化性: 41.233482 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5