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

• ChemBase编号: 454129
• 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)C)N1CCCCC1
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)Nc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-13-9-18(23-19(21-13)25-7-3-2-4-8-25)22-16-11-24(12-17(20)26)10-15(16)14-5-6-14/h9,14-16H,2-8,10-12H2,1H3,(H2,20,26)(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: QNAYTQKZZSVWQG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3675911
• LogD (pH = 7.4): 0.48759523
• Log P: 1.2706097
• 摩尔折射率: 104.594 cm^3
• 极化性: 38.915863 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6