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

• ChemBase编号: 333626
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(nc2c(C(NC3CCN(CC3)CCC)CCC2)cn1)N(C)C
• Canonical SMILES: CCCN1CCC(CC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H31N5/c1-4-10-23-11-8-14(9-12-23)20-16-6-5-7-17-15(16)13-19-18(21-17)22(2)3/h13-14,16,20H,4-12H2,1-3H3
• InChIKey: PODQPAYTVORRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(1-propylpiperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-(1-propylpiperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-(1-propyl-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): -3.0249817
• LogD (pH = 7.4): -0.59754866
• Log P: 2.1637595
• 摩尔折射率: 96.8266 cm^3
• 极化性: 36.97937 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.05
• LOG S: -2.59
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2