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

• ChemBase编号: 365885
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC(c1cnccc1)C
• Canonical SMILES: CC(c1cccnc1)Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-15(17-8-5-11-23-14-17)24-21-18-9-12-22-13-10-19(18)25-20(26-21)16-6-3-2-4-7-16/h2-8,11,14-15,22H,9-10,12-13H2,1H3,(H,24,25,26)
• InChIKey: TWCNMIPNVRRJHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.022327984
• LogD (pH = 7.4): 1.2747891
• Log P: 3.3894217
• 摩尔折射率: 116.25 cm^3
• 极化性: 40.362637 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -0.84
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4