2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 563629
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc2c1CCN(C(=O)CN)CC2)c1ccncc1)N1CC=CC1
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)c(nc(n2)c1ccncc1)N1CC=CC1
• InChI: InChI=1S/C19H22N6O/c20-13-17(26)24-11-5-15-16(6-12-24)22-18(14-3-7-21-8-4-14)23-19(15)25-9-1-2-10-25/h1-4,7-8H,5-6,9-13,20H2
• InChIKey: FWUNXROTGRUNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-(2,5-dihydropyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5020955
• LogD (pH = 7.4): 0.2737103
• Log P: 1.0789316
• 摩尔折射率: 112.7286 cm^3
• 极化性: 38.500145 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 0.11
• LOG S: -3.16
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3