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

• ChemBase编号: 643729
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)NC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CNc1ccnc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C18H25N7O/c1-19-16-4-7-21-18(23-16)24-8-6-15-13(11-24)2-3-17(26)25(15)9-5-14-10-20-12-22-14/h4,7,10,12-13,15H,2-3,5-6,8-9,11H2,1H3,(H,20,22)(H,19,21,23)/t13-,15+/m0/s1
• InChIKey: KWXQCDDLDUHMRE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6631229
• LogD (pH = 7.4): 0.14299154
• Log P: 0.353554
• 摩尔折射率: 101.7112 cm^3
• 极化性: 37.25517 Å^3
• 极化表面积: 90.04 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: 1.86
• LOG S: -3.38
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5