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

• ChemBase编号: 522888
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2c(C(NC(=O)c3c(cco3)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1occc1C
• InChI: InChI=1S/C20H26N4O3/c1-13-7-10-27-18(13)19(26)22-16-3-2-4-17-15(16)11-21-20(23-17)24-8-5-14(12-25)6-9-24/h7,10-11,14,16,25H,2-6,8-9,12H2,1H3,(H,22,26)
• InChIKey: HCDOWFGKRKHJDP-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}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methylfuran-2-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.543404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8442901
• LogD (pH = 7.4): 1.8503146
• Log P: 1.8503921
• 摩尔折射率: 103.417 cm^3
• 极化性: 38.277954 Å^3
• 极化表面积: 91.49 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: 1.31
• LOG S: -5.18
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4