(5S)-5-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one

• ChemBase编号: 786052
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1CCN(C(=O)[C@H]1NC(=O)CC1)CC2)N)N1CC=CCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(CC1)nc(nc2N1CCC=CC1)N
• InChI: InChI=1S/C18H24N6O2/c19-18-21-13-7-11-24(17(26)14-4-5-15(25)20-14)10-6-12(13)16(22-18)23-8-2-1-3-9-23/h1-2,14H,3-11H2,(H,20,25)(H2,19,21,22)/t14-/m0/s1
• InChIKey: WKCCOWKVIRKQHR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[2-amino-4-(3,6-dihydropyridin-1(2H)-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.02365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9204924
• LogD (pH = 7.4): 0.051063884
• Log P: 0.1067891
• 摩尔折射率: 100.9602 cm^3
• 极化性: 36.626102 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.1
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2