3-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 585696
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)N)C(C)C)Nc1cc(C2CC2)ncn1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ncnc(c1)C1CC1)CCC(=O)N)C
• InChI: InChI=1S/C17H27N5O/c1-11(2)13-8-22(6-5-16(18)23)9-15(13)21-17-7-14(12-3-4-12)19-10-20-17/h7,10-13,15H,3-6,8-9H2,1-2H3,(H2,18,23)(H,19,20,21)/t13-,15+/m1/s1
• InChIKey: MQRSRJWWMPGCLN-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: 3-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-isopropylpyrrolidin-1-yl]propanamide
• 别名: 3-{(3R*,4S*)-3-[(6-cyclopropyl-4-pyrimidinyl)amino]-4-isopropyl-1-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.054646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4024448
• LogD (pH = 7.4): -0.78772086
• Log P: 1.1139487
• 摩尔折射率: 91.9782 cm^3
• 极化性: 34.81584 Å^3
• 极化表面积: 84.14 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: 1.27
• LOG S: -2.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7