2-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylpropanamide

• ChemBase编号: 684873
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)C(N)(C)C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-18(2)9-14(22-16(26)19(3,4)20)13-11-21-17(23-15(13)10-18)24-7-5-12(25)6-8-24/h11-12,14,25H,5-10,20H2,1-4H3,(H,22,26)
• InChIKey: IPKBZGPRKTYKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylpropanamide
• IUPAC传统名: 2-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-methylpropanamide
• 别名: 2-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.545238
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1622744
• LogD (pH = 7.4): -0.63283014
• Log P: 0.6264153
• 摩尔折射率: 102.087 cm^3
• 极化性: 39.12712 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3