N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 411581
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nc2c(C(NC(=O)C3(CCNCC3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C1(C)CCNCC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-20(2)12-16(24-18(27)21(3)4-6-22-7-5-21)15-14-23-19(25-17(15)13-20)26-8-10-28-11-9-26/h14,16,22H,4-13H2,1-3H3,(H,24,27)
• InChIKey: XXCPHIILQYCZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4-methylpiperidine-4-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5576214
• LogD (pH = 7.4): -0.9483348
• Log P: 1.6720473
• 摩尔折射率: 109.8029 cm^3
• 极化性: 42.151634 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.29
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3