1-[(3R,4S)-3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 538704
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)N2C[C@@H]([C@H](C2)Nc2nc(c(cn2)C)CC)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CCc1nc(ncc1C)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-5-14-12(4)8-21-18(22-14)23-15-10-24(9-13(15)11(2)3)17(26)19(6-7-19)16(20)25/h8,11,13,15H,5-7,9-10H2,1-4H3,(H2,20,25)(H,21,22,23)/t13-,15+/m1/s1
• InChIKey: ORAYLSDPNQVPJY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,4S)-3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-4-isopropylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({(3R*,4S*)-3-[(4-ethyl-5-methyl-2-pyrimidinyl)amino]-4-isopropyl-1-pyrrolidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.059224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6596767
• LogD (pH = 7.4): 1.6716841
• Log P: 1.6718396
• 摩尔折射率: 100.9842 cm^3
• 极化性: 38.12982 Å^3
• 极化表面积: 101.21 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: 1.19
• LOG S: -2.84
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6