N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 786960
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(ncc(C(=O)NCC2(CCNC2)O)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C16H19N5O2/c22-14(20-11-16(23)6-7-17-10-16)12-8-18-15(19-9-12)21-13-4-2-1-3-5-13/h1-5,8-9,17,23H,6-7,10-11H2,(H,20,22)(H,18,19,21)
• InChIKey: OSSJUNLPHFLCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(3-hydroxy-3-pyrrolidinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.728376
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1731067
• LogD (pH = 7.4): -2.766117
• Log P: 0.060228765
• 摩尔折射率: 86.6025 cm^3
• 极化性: 32.747955 Å^3
• 极化表面积: 99.17 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: 4
• Log P: -0.45
• LOG S: -2.41
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5