N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 421055
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(c2c(nc1N)CCCC2)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNc1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-11-8-9-15(23-11)14(22(2)3)10-19-16-12-6-4-5-7-13(12)20-17(18)21-16/h8-9,14H,4-7,10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: IDOPWGOFSQCHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.715282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8782414
• LogD (pH = 7.4): 1.1768965
• Log P: 2.355694
• 摩尔折射率: 94.7769 cm^3
• 极化性: 34.411076 Å^3
• 极化表面积: 80.21 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: 3.71
• LOG S: -2.82
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5