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

• ChemBase编号: 453803
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@@H]([C@H](C1)NC(=O)CCOC)C1CC1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H29N5O2/c1-20-18-13-4-3-5-15(13)22-19(23-18)24-10-14(12-6-7-12)16(11-24)21-17(25)8-9-26-2/h12,14,16H,3-11H2,1-2H3,(H,21,25)(H,20,22,23)/t14-,16+/m1/s1
• InChIKey: WODQIKDHEAHUGC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.013238274
• LogD (pH = 7.4): 1.3284565
• Log P: 1.5655438
• 摩尔折射率: 102.9384 cm^3
• 极化性: 38.021584 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7