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

• ChemBase编号: 402834
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)ncc(c1N)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C16H25N5O2/c1-11-9-18-16(19-15(11)17)20-7-5-13-12(10-20)3-4-14(23)21(13)6-2-8-22/h9,12-13,22H,2-8,10H2,1H3,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: DXAGVQXYRLBLOV-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.158274
• LogD (pH = 7.4): -0.11260696
• Log P: 0.010641333
• 摩尔折射率: 90.6721 cm^3
• 极化性: 33.243576 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.3
• LOG S: -2.64
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4