2-amino-6-cyclopropanecarbonyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 689085
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C(=O)C2CC2)C3)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1c2CN(CCc2nc(c1C#N)N)C(=O)C1CC1)C
• InChI: InChI=1S/C21H24N6O/c1-4-8-27-13(3)18(12(2)25-27)19-15(10-22)20(23)24-17-7-9-26(11-16(17)19)21(28)14-5-6-14/h4,14H,1,5-9,11H2,2-3H3,(H2,23,24)
• InChIKey: XXGAWNBLHPILIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-amino-6-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.141356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5307621
• LogD (pH = 7.4): 1.5322481
• Log P: 1.5322671
• 摩尔折射率: 120.525 cm^3
• 极化性: 41.608246 Å^3
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.34
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 4