N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 764566
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)14-9-23(10-15(14)22-18(25)13-4-3-5-13)17-8-16(19-6-7-24)20-11-21-17/h8,11-15,24H,3-7,9-10H2,1-2H3,(H,22,25)(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: ROQWRSYGPWVODG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0927105
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12640975
• LogD (pH = 7.4): 1.3836719
• Log P: 1.5347114
• 摩尔折射率: 99.7904 cm^3
• 极化性: 36.983513 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7