2-(cyclopropylmethyl)-7-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 565873
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12c(nc(nc1CCN(CC2)C)CC1CC1)NCCCn1nccc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCCn1cccn1)CC1CC1
• InChI: InChI=1S/C19H28N6/c1-24-12-6-16-17(7-13-24)22-18(14-15-4-5-15)23-19(16)20-8-2-10-25-11-3-9-21-25/h3,9,11,15H,2,4-8,10,12-14H2,1H3,(H,20,22,23)
• InChIKey: WZUREKRRAVPTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-7-methyl-N-[3-(pyrazol-1-yl)propyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-7-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.507847
• LogD (pH = 7.4): 1.315876
• Log P: 2.168685
• 摩尔折射率: 113.7156 cm^3
• 极化性: 37.929626 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.45
• LOG S: -2.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4