N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 490043
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc2c(C(NC(=O)c3cnc(cc3)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H27N5O2/c1-14-5-6-16(11-22-14)20(28)24-18-3-2-4-19-17(18)12-23-21(25-19)26-9-7-15(13-27)8-10-26/h5-6,11-12,15,18,27H,2-4,7-10,13H2,1H3,(H,24,28)
• InChIKey: BEGCLKHKBFVTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-6-methylpyridine-3-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.15594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1550323
• LogD (pH = 7.4): 1.189962
• Log P: 1.1904218
• 摩尔折射率: 108.4195 cm^3
• 极化性: 40.483875 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 1.73
• LOG S: -5.56
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4