(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 530454
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(ccn1)NC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)NC
• InChI: InChI=1S/C16H26N6O/c1-17-8-10-22-13-6-9-21(11-12(13)3-4-15(22)23)16-19-7-5-14(18-2)20-16/h5,7,12-13,17H,3-4,6,8-11H2,1-2H3,(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: GBDPJRRHZHBJHF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.343712
• LogD (pH = 7.4): -2.2232733
• Log P: 0.06466288
• 摩尔折射率: 92.691 cm^3
• 极化性: 34.2019 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5