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

• ChemBase编号: 366032
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@@H]([C@H](C1)NC(=O)CNC)C(C)C
• Canonical SMILES: CNCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C18H30N6O/c1-11(2)13-9-24(10-15(13)21-16(25)8-19-3)18-22-14-7-5-6-12(14)17(20-4)23-18/h11,13,15,19H,5-10H2,1-4H3,(H,21,25)(H,20,22,23)/t13-,15+/m1/s1
• InChIKey: GKIGKGJSHMYSOG-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273878
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0484383
• LogD (pH = 7.4): -0.17653446
• Log P: 1.4748291
• 摩尔折射率: 101.7221 cm^3
• 极化性: 37.72405 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6