2-amino-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide

• ChemBase编号: 821420
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-18(2,19)16(25)21-14-4-3-5-15-13(14)10-20-17(22-15)23-8-6-12(11-24)7-9-23/h10,12,14,24H,3-9,11,19H2,1-2H3,(H,21,25)
• InChIKey: ACIBJMGZIRVYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide
• 别名: 2-amino-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.521278
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2895691
• LogD (pH = 7.4): -0.75930524
• Log P: 0.49994987
• 摩尔折射率: 97.8813 cm^3
• 极化性: 37.289734 Å^3
• 极化表面积: 104.37 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: 1.26
• LOG S: -2.81
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4