1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 679111
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C(=O)CC)CC2)c1ccncc1)N1CCCC1
• Canonical SMILES: CCC(=O)N1CCc2c(CC1)c(nc(n2)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-2-18(26)24-13-7-16-17(8-14-24)22-19(15-5-9-21-10-6-15)23-20(16)25-11-3-4-12-25/h5-6,9-10H,2-4,7-8,11-14H2,1H3
• InChIKey: NWCXRTQKAVASEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: 1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 7-propionyl-2-pyridin-4-yl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5875347
• LogD (pH = 7.4): 2.6431975
• Log P: 2.6439538
• 摩尔折射率: 113.1872 cm^3
• 极化性: 39.056454 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3