5-(2-oxo-2-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 604729
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N6O3/c1-2-5-18-15-12-3-6-23(7-4-13(12)20-10-21-15)14(24)8-11-9-19-17(26)22-16(11)25/h2,9-10H,1,3-8H2,(H,18,20,21)(H2,19,22,25,26)
• InChIKey: ABRBDJBOUVGKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(allylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化性: 35.37676 Å^3
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.673498
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.79105806
• LogD (pH = 7.4): -0.740186
• Log P: -0.73718274
• 摩尔折射率: 96.6421 cm^3

Provided by Chembridge

• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.49