(4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-butyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 720281
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C18H27N5O2/c1-3-4-8-23-15-7-9-22(11-13(15)5-6-16(23)24)17(25)14-10-20-18(19)21-12(14)2/h10,13,15H,3-9,11H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
• InChIKey: WMRWXHPJQKSDBY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-butyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-butyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]-1-butyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.993582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17611264
• LogD (pH = 7.4): 0.17809707
• Log P: 0.17812243
• 摩尔折射率: 97.068 cm^3
• 极化性: 36.16194 Å^3
• 极化表面积: 92.42 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: 0.69
• LOG S: -2.31
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4