3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 746003
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC1(CN3CCOCC3)CCCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-23-14-21-17-12-15(4-5-16(17)19(23)26)18(25)22-20(6-2-3-7-20)13-24-8-10-27-11-9-24/h4-5,12,14H,2-3,6-11,13H2,1H3,(H,22,25)
• InChIKey: GVRWHVMVDNALKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxoquinazoline-7-carboxamide
• 别名: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 摩尔折射率: 105.1676 cm^3
• 极化性: 38.855274 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.151996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2670401
• LogD (pH = 7.4): 0.99304616
• Log P: 1.1013489

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.4