2-[(3S,4R)-3-cyclopropyl-4-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]acetamide

• ChemBase编号: 620307
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nc(N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)cc(n1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(N[C@H]2CN(C[C@@H]2C2CC2)CC(=O)N)nc(n1)N1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-2-14-9-18(23-19(21-14)25-7-3-4-8-25)22-16-11-24(12-17(20)26)10-15(16)13-5-6-13/h9,13,15-16H,2-8,10-12H2,1H3,(H2,20,26)(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: JGNSMRRAGLWZOM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]acetamide
• 别名: 2-((3S*,4R*)-3-cyclopropyl-4-{[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.51586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0422397
• LogD (pH = 7.4): 0.8488129
• Log P: 1.526577
• 摩尔折射率: 104.6199 cm^3
• 极化性: 38.915363 Å^3
• 极化表面积: 87.38 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: 2.96
• LOG S: -4.34
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7