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

• ChemBase编号: 430291
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)NC(Cn1nccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNCC2)C1CCCC1)Cn1cccn1
• InChI: InChI=1S/C19H28N6/c1-14(13-25-12-4-9-21-25)22-19-16-7-10-20-11-8-17(16)23-18(24-19)15-5-2-3-6-15/h4,9,12,14-15,20H,2-3,5-8,10-11,13H2,1H3,(H,22,23,24)
• InChIKey: UGZGSNIERRACOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.516596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5737337
• LogD (pH = 7.4): 0.6246185
• Log P: 2.7471383
• 摩尔折射率: 112.6012 cm^3
• 极化性: 37.929066 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.21
• LOG S: -2.56
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5