2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile

• ChemBase编号: 470619
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)ncc(c1N)C#N
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C17H24N6O/c1-2-3-7-23-14-6-8-22(11-12(14)4-5-15(23)24)17-20-10-13(9-18)16(19)21-17/h10,12,14H,2-8,11H2,1H3,(H2,19,20,21)/t12-,14+/m0/s1
• InChIKey: MRPVPVMVKCFOQZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
• 别名: 4-amino-2-[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.596245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3039107
• LogD (pH = 7.4): 1.3073138
• Log P: 1.3073574
• 摩尔折射率: 94.0684 cm^3
• 极化性: 34.522152 Å^3
• 极化表面积: 99.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.2
• 极化表面积: 99.14 Å^2
• 可自由旋转的化学键: 4