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

• ChemBase编号: 584509
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NC2CC2)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-14-20-17(11-18(21-14)24-9-2-3-10-24)15-5-4-8-23(12-15)13-19(25)22-16-6-7-16/h11,15-16H,2-10,12-13H2,1H3,(H,22,25)
• InChIKey: QVQJPXWZRJSMSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37054873
• LogD (pH = 7.4): 1.7996405
• Log P: 1.9330658
• 摩尔折射率: 99.8083 cm^3
• 极化性: 37.692932 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: 1.34
• LOG S: -2.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5