N5-(1-ethylpiperidin-4-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 360661
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(nc2c(C(NC3CCN(CC3)CC)CCC2)cn1)N(C)C
• Canonical SMILES: CCN1CCC(CC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H29N5/c1-4-22-10-8-13(9-11-22)19-15-6-5-7-16-14(15)12-18-17(20-16)21(2)3/h12-13,15,19H,4-11H2,1-3H3
• InChIKey: MLWBVINTFWYICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(1-ethylpiperidin-4-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-(1-ethylpiperidin-4-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-(1-ethyl-4-piperidinyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5341523
• LogD (pH = 7.4): -1.0139941
• Log P: 1.6412371
• 摩尔折射率: 92.3026 cm^3
• 极化性: 35.135513 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.2
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2