7-cyclopropanecarbonyl-N4-[(4-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 587493
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1N)CCN(C(=O)C1CC1)CC2)NCc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)CNc1nc(N)nc2c1CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-12-4-7-21-14(10-12)11-22-17-15-5-8-25(18(26)13-2-3-13)9-6-16(15)23-19(20)24-17/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3,(H3,20,22,23,24)
• InChIKey: DZXPYMDYXBIGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N4-[(4-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-cyclopropanecarbonyl-N4-[(4-methylpyridin-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(cyclopropylcarbonyl)-N~4~-[(4-methylpyridin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.66202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2480057
• LogD (pH = 7.4): 1.3057293
• Log P: 1.3749856
• 摩尔折射率: 102.5506 cm^3
• 极化性: 37.6007 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.68
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4