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

• ChemBase编号: 497419
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-13-14-7-10-25(11-8-14)20-22-12-15-16(5-3-6-17(15)24-20)23-19(27)18-4-1-2-9-21-18/h1-2,4,9,12,14,16,26H,3,5-8,10-11,13H2,(H,23,27)
• InChIKey: OVMLODHIRYBQSK-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}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}pyridine-2-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.55483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.438783
• LogD (pH = 7.4): 1.4448243
• Log P: 1.444902
• 摩尔折射率: 103.456 cm^3
• 极化性: 38.726814 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: 1.58
• LOG S: -5.15
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4