(4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 523272
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H25N5O3/c1-11-13(9-19-17(18)20-11)16(25)21-7-5-14-12(10-21)3-4-15(24)22(14)6-2-8-23/h9,12,14,23H,2-8,10H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
• InChIKey: PHKJBSFFGDQTKI-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7779287
• LogD (pH = 7.4): -1.7759442
• Log P: -1.7759188
• 摩尔折射率: 94.3521 cm^3
• 极化性: 34.986435 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.92
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4