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

• ChemBase编号: 740392
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H21N5O2/c1-13-21-16-7-11-24(19(26)14-4-5-17(25)20-12-14)10-6-15(16)18(22-13)23-8-2-3-9-23/h2-5,12H,6-11H2,1H3,(H,20,25)
• InChIKey: OECOSIGAMZHMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.65
• LOG S: -2.52
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.1399 cm^3
• 极化性: 36.74166 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.587159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88905025
• LogD (pH = 7.4): 1.1986704
• Log P: 1.2047439