N-[(3R,4S)-1-cyclopentanecarbonyl-4-(propan-2-yl)pyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 388059
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)Nc1ncnc(c1)COC)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(2)16-9-23(19(24)14-6-4-5-7-14)10-17(16)22-18-8-15(11-25-3)20-12-21-18/h8,12-14,16-17H,4-7,9-11H2,1-3H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: MVFXIIMYKHJYON-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-(propan-2-yl)pyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-isopropylpyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-6-(methoxymethyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.297955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1327493
• LogD (pH = 7.4): 2.1476123
• Log P: 2.1478055
• 摩尔折射率: 99.2986 cm^3
• 极化性: 37.74316 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6