(3R,4S)-4-cyclopropyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 755321
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H19N5O/c18-15-10-22(9-14(15)11-1-2-11)17(23)13-7-20-16(21-8-13)12-3-5-19-6-4-12/h3-8,11,14-15H,1-2,9-10,18H2/t14-,15+/m1/s1
• InChIKey: KOYHUWSFQVJVHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8215826
• LogD (pH = 7.4): -1.673771
• Log P: 0.31365097
• 摩尔折射率: 97.1285 cm^3
• 极化性: 33.715225 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.21
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3