1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 318939
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(ncc(CN2CC(CC2)(CN(C)C)O)cn1)NCc1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O/c1-23(2)14-19(25)8-9-24(15-19)13-17-11-21-18(22-12-17)20-10-16-6-4-3-5-7-16/h3-7,11-12,25H,8-10,13-15H2,1-2H3,(H,20,21,22)
• InChIKey: FHSFMXZNHSPARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.909623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1353464
• LogD (pH = 7.4): -0.969586
• Log P: 1.0676826
• 摩尔折射率: 102.785 cm^3
• 极化性: 38.787575 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.39
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7