N2-cyclopropyl-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 644657
• 分子式: C15H22N8
• 平均质量: 314.38878
• 单一同位素质量: 314.19674274
• SMILES: n1c(nc2c(c1NCCn1nncc1)CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCn1nncc1)NC1CC1
• InChI: InChI=1S/C15H22N8/c1-2-11(1)19-15-20-13-4-6-16-5-3-12(13)14(21-15)17-7-9-23-10-8-18-22-23/h8,10-11,16H,1-7,9H2,(H2,17,19,20,21)
• InChIKey: VDJQSTGYVVOGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[2-(1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[2-(1H-1,2,3-triazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

Provided by Chembridge

• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -0.89

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.083271
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.055972
• LogD (pH = 7.4): -1.6713455
• Log P: 0.49952686
• 摩尔折射率: 102.6648 cm^3
• 极化性: 32.771393 Å^3
• 极化表面积: 92.58 Å^2