N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 338538
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(CN2CCC(CNC(=O)C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H29N5O2/c1-14(24)19-9-15-4-6-23(7-5-15)13-16-10-20-18(21-11-16)22-12-17-3-2-8-25-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: QIVKGRNQFAZARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-({2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}methyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.5639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2865837
• LogD (pH = 7.4): -0.54247844
• Log P: 0.05191055
• 摩尔折射率: 99.3031 cm^3
• 极化性: 37.438828 Å^3
• 极化表面积: 79.38 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: -0.74
• LOG S: -2.41
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7