2-cyclopropyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 720740
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@H](NC(=O)c2cnc(nc2)C2CC2)[C@H](C1)CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-3-15-12-24(17-6-8-26-9-7-17)13-18(15)23-20(25)16-10-21-19(22-11-16)14-4-5-14/h10-11,14-15,17-18H,2-9,12-13H2,1H3,(H,23,25)/t15-,18-/m0/s1
• InChIKey: UBUZBGIBPQLXNN-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.256185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.863995
• LogD (pH = 7.4): -0.2710649
• Log P: 1.480518
• 摩尔折射率: 101.4006 cm^3
• 极化性: 38.961113 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6