N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 555985
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-13(26)22-15-6-11-25(12-15)19-16-4-9-21-10-5-17(16)23-18(24-19)14-2-7-20-8-3-14/h2-3,7-8,15,21H,4-6,9-12H2,1H3,(H,22,26)
• InChIKey: HVYOIOGTCQDGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.357293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3566887
• LogD (pH = 7.4): -1.1696081
• Log P: 0.93747544
• 摩尔折射率: 111.4136 cm^3
• 极化性: 38.587627 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3