N-[(3S,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 654741
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-10(2)13-8-22(9-15(13)19-11(3)23)17-20-14-7-5-6-12(14)16(18-4)21-17/h10,13,15H,5-9H2,1-4H3,(H,19,23)(H,18,20,21)/t13-,15+/m0/s1
• InChIKey: PYGYRFVOUSSXTM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.522944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.414071
• LogD (pH = 7.4): 1.7292898
• Log P: 1.9663785
• 摩尔折射率: 93.5878 cm^3
• 极化性: 34.357075 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.31
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4