4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 569423
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H29N5O/c29-22(28-15-4-3-11-20(28)17-8-7-12-24-16-17)21-18-9-1-2-10-19(18)25-23(26-21)27-13-5-6-14-27/h7-8,12,16,20H,1-6,9-11,13-15H2
• InChIKey: LFPLIECLQLFFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6005833
• LogD (pH = 7.4): 3.668355
• Log P: 3.6693096
• 摩尔折射率: 114.464 cm^3
• 极化性: 42.80969 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3