N-[2-(pyrazin-2-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 431693
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(nc2c(c1NCCc1nccnc1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)c(NCCc1nccnc1)nc(n2)c1ccccn1
• InChI: InChI=1S/C19H21N7/c1-2-7-23-17(3-1)19-25-16-6-9-20-8-5-15(16)18(26-19)24-10-4-14-13-21-11-12-22-14/h1-3,7,11-13,20H,4-6,8-10H2,(H,24,25,26)
• InChIKey: OOWJMAFKYACJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-pyrazin-2-ylethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0321755
• LogD (pH = 7.4): -0.8426248
• Log P: 1.2483969
• 摩尔折射率: 111.3226 cm^3
• 极化性: 38.47579 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.54
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5