5-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 418278
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCc3c(N4CC=CC4)ncnc3CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C19H21N5O2/c1-22-12-14(4-5-17(22)25)19(26)24-10-6-15-16(7-11-24)20-13-21-18(15)23-8-2-3-9-23/h2-5,12-13H,6-11H2,1H3
• InChIKey: DTCKXECZYNLBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4945489
• LogD (pH = 7.4): 0.53301567
• Log P: 0.53352934
• 摩尔折射率: 102.4122 cm^3
• 极化性: 36.816563 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.58
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2