3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 444174
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCCN(C)C)CC2)cn1)N
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H30N6O/c1-22(2)10-7-19-16(24)4-3-14-5-8-23(9-6-14)13-15-11-20-17(18)21-12-15/h11-12,14H,3-10,13H2,1-2H3,(H,19,24)(H2,18,20,21)
• InChIKey: TVAVPASTPTUFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-{1-[(2-amino-5-pyrimidinyl)methyl]-4-piperidinyl}-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.802838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.549858
• LogD (pH = 7.4): -2.0272176
• Log P: -0.017348941
• 摩尔折射率: 98.2074 cm^3
• 极化性: 37.149273 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -0.85
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7