N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 752768
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Nc1nc(nc2c1CCNCC2)c1cccnc1)Cn1cncc1
• InChI: InChI=1S/C20H25N7/c1-2-16(13-27-11-10-23-14-27)24-20-17-5-8-21-9-6-18(17)25-19(26-20)15-4-3-7-22-12-15/h3-4,7,10-12,14,16,21H,2,5-6,8-9,13H2,1H3,(H,24,25,26)
• InChIKey: LSAILNHVGIMILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.170567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9440248
• LogD (pH = 7.4): -0.17933254
• Log P: 2.0013146
• 摩尔折射率: 118.1019 cm^3
• 极化性: 40.75744 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.31
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6