N-{1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 763583
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H25N5O/c26-19(18-5-2-1-4-17(18)15-6-11-21-14-15)25-12-7-16(8-13-25)24-20-22-9-3-10-23-20/h1-5,9-10,15-16,21H,6-8,11-14H2,(H,22,23,24)
• InChIKey: ZZINVFSITHXNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[2-(3-pyrrolidinyl)benzoyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1902905
• LogD (pH = 7.4): -1.8224993
• Log P: 1.0476245
• 摩尔折射率: 103.9979 cm^3
• 极化性: 38.66843 Å^3
• 极化表面积: 70.15 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: 0.38
• LOG S: -2.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4