2-{[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 343513
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc2c(C(Nc3c(C(=O)N)cccn3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncccc1C(=O)N)(C)C
• InChI: InChI=1S/C21H28N6O2/c1-21(2)10-16(25-19-14(18(22)29)4-3-7-23-19)15-12-24-20(26-17(15)11-21)27-8-5-13(28)6-9-27/h3-4,7,12-13,16,28H,5-6,8-11H2,1-2H3,(H2,22,29)(H,23,25)
• InChIKey: RBPOYHUHHXBZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: 2-{[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]amino}pyridine-3-carboxamide
• 别名: 2-{[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.756274
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.489051
• LogD (pH = 7.4): 1.6760693
• Log P: 1.6790767
• 摩尔折射率: 113.6443 cm^3
• 极化性: 41.710243 Å^3
• 极化表面积: 117.26 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: 5
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.85
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4