N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 667123
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cnc(nc2)NC)C1)C1CC1)C1CCOCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-19-18-20-8-13(9-21-18)17(24)22-16-11-23(10-15(16)12-2-3-12)14-4-6-25-7-5-14/h8-9,12,14-16H,2-7,10-11H2,1H3,(H,22,24)(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: GCONTBSJSKLAOG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(methylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.813954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.36561
• LogD (pH = 7.4): -1.9207345
• Log P: -0.04916613
• 摩尔折射率: 97.6622 cm^3
• 极化性: 36.5113 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5