(3R,4R)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 748847
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3nc4c(cn3)CCC4)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ncc2c(n1)CCC2)C)C
• InChI: InChI=1S/C20H28N6O/c1-4-17-23-12(2)19(25-17)14-10-26(3)11-15(14)20(27)22-9-18-21-8-13-6-5-7-16(13)24-18/h8,14-15H,4-7,9-11H2,1-3H3,(H,22,27)(H,23,25)/t14-,15-/m0/s1
• InChIKey: VWXJMSXTBOUDJA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.158803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.28081
• LogD (pH = 7.4): -0.7761222
• Log P: 0.7663606
• 摩尔折射率: 104.6921 cm^3
• 极化性: 39.8586 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.24
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5