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

• ChemBase编号: 695615
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c(ncnc1CCNCC2)NCCCCc1ncccc1
• Canonical SMILES: C(CCc1ccccn1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5/c1-3-9-19-14(5-1)6-2-4-10-20-17-15-7-11-18-12-8-16(15)21-13-22-17/h1,3,5,9,13,18H,2,4,6-8,10-12H2,(H,20,21,22)
• InChIKey: QDGYLZAXOLEKGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -0.5
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.68

JChem

• 摩尔折射率: 89.9533 cm^3
• 极化性: 33.668922 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
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9250424
• LogD (pH = 7.4): -0.49814832
• Log P: 1.5922083