5-(1H-imidazol-1-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 391720
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5O2/c1-13-15-4-2-3-5-16(15)23-18(22-13)10-21-19(25)17-7-6-14(26-17)11-24-9-8-20-12-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25)
• InChIKey: FFKBPFAWOHLZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.001611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8179549
• LogD (pH = 7.4): 1.3909445
• Log P: 1.4591051
• 摩尔折射率: 97.2031 cm^3
• 极化性: 36.12644 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.94
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5