(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 593146
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CNC(=O)N)CCC1)C)N1CCCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C17H26N6O2/c1-12-20-14(9-15(21-12)22-6-2-3-7-22)13-5-4-8-23(11-13)16(24)10-19-17(18)25/h9,13H,2-8,10-11H2,1H3,(H3,18,19,25)
• InChIKey: AUDXXRDADSACDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13940218
• LogD (pH = 7.4): 0.53163606
• Log P: 0.5398669
• 摩尔折射率: 95.545 cm^3
• 极化性: 35.681282 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4