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

• ChemBase编号: 632124
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc2c(C(NC3CCN(CC3)c3ccccc3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H29N5/c1-25(2)21-22-15-18-19(9-6-10-20(18)24-21)23-16-11-13-26(14-12-16)17-7-4-3-5-8-17/h3-5,7-8,15-16,19,23H,6,9-14H2,1-2H3
• InChIKey: HMELUVMOFAJMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(1-phenylpiperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-(1-phenylpiperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-(1-phenyl-4-piperidinyl)-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): 0.015371922
• LogD (pH = 7.4): 1.246359
• Log P: 3.1755493
• 摩尔折射率: 108.0525 cm^3
• 极化性: 40.66869 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.76
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3