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

• ChemBase编号: 771837
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCNCC2)C1CCCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1c[nH]cn1)C1CCCC1
• InChI: InChI=1S/C18H26N6/c1-2-4-13(3-1)17-23-16-7-9-19-8-6-15(16)18(24-17)21-10-5-14-11-20-12-22-14/h11-13,19H,1-10H2,(H,20,22)(H,21,23,24)
• InChIKey: QRTLDPSQEVTELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1847074
• LogD (pH = 7.4): -0.10920544
• Log P: 2.0891316
• 摩尔折射率: 96.9346 cm^3
• 极化性: 36.09775 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.62
• LOG S: -1.96
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5