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

• ChemBase编号: 418432
• 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(CCC(=O)NC)CCC1)C)N1CCCC1
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-14-20-16(12-17(21-14)23-9-3-4-10-23)15-6-5-8-22(13-15)11-7-18(24)19-2/h12,15H,3-11,13H2,1-2H3,(H,19,24)
• InChIKey: UXVPLRMANFWERV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 61.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.372113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3518425
• LogD (pH = 7.4): 0.4920417
• Log P: 1.6880623
• 摩尔折射率: 97.2965 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