2-[({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 443369
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(nc2c1CCNCC2)CC
• Canonical SMILES: CCc1nc(NCc2nc3ccccc3c(=O)[nH]2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-2-16-22-15-8-10-20-9-7-12(15)18(24-16)21-11-17-23-14-6-4-3-5-13(14)19(26)25-17/h3-6,20H,2,7-11H2,1H3,(H,21,22,24)(H,23,25,26)
• InChIKey: SFLMOWZVIPHIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.905877
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7151487
• LogD (pH = 7.4): -0.48790833
• Log P: 1.076055
• 摩尔折射率: 104.0465 cm^3
• 极化性: 37.381344 Å^3
• 极化表面积: 91.3 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4