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

• ChemBase编号: 772548
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCNC(=O)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-21-17(12-18(22-14)23-9-3-4-10-23)16-6-5-11-24(13-16)19(26)7-8-20-15(2)25/h12,16H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: MCWIQLXRKKNWOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6011054
• LogD (pH = 7.4): 0.9929138
• Log P: 1.0011392
• 摩尔折射率: 101.5677 cm^3
• 极化性: 38.200047 Å^3
• 极化表面积: 78.43 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: 0.06
• LOG S: -3.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5