N-ethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide

• ChemBase编号: 830075
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NCC)CCC1)C)N1CCCC1
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-3-19-18(24)13-22-8-6-7-15(12-22)16-11-17(21-14(2)20-16)23-9-4-5-10-23/h11,15H,3-10,12-13H2,1-2H3,(H,19,24)
• InChIKey: VVBGYEZUBIANJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• 别名: N-ethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.118528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31466708
• LogD (pH = 7.4): 1.7215989
• Log P: 1.8470659
• 摩尔折射率: 97.3457 cm^3
• 极化性: 36.578842 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5