N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 472647
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCN1C(=O)NCC1)N1CCCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C18H26N6O2/c25-16(19-7-11-24-12-8-20-18(24)26)15-13-5-1-2-6-14(13)21-17(22-15)23-9-3-4-10-23/h1-12H2,(H,19,25)(H,20,26)
• InChIKey: TWYHZAHWMLOCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.062634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9926837
• LogD (pH = 7.4): 0.99284124
• Log P: 0.9928441
• 摩尔折射率: 99.1941 cm^3
• 极化性: 36.52567 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.52
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5