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

• ChemBase编号: 844347
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c2c(ncn1)CCNCC2)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H25N5/c1-2-3-6-16(14-5-4-9-20-12-14)23-18-15-7-10-19-11-8-17(15)21-13-22-18/h4-5,9,12-13,16,19H,2-3,6-8,10-11H2,1H3,(H,21,22,23)
• InChIKey: LTBJWVWKTTZTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.381802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8830119
• LogD (pH = 7.4): 0.2858993
• Log P: 2.3687284
• 摩尔折射率: 94.5649 cm^3
• 极化性: 35.58532 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -0.96
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6