2-cyclopropyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 772084
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H28N4O/c24-19(16-13-20-18(21-14-16)15-6-7-15)23-11-2-1-5-17(23)8-12-22-9-3-4-10-22/h13-15,17H,1-12H2
• InChIKey: KCRZODPCUHPADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6017882
• LogD (pH = 7.4): -0.105277024
• Log P: 1.8237858
• 摩尔折射率: 95.8554 cm^3
• 极化性: 36.419624 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5