(1-{5-[(pentan-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 862467
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(nc2c(C(NC(CC)CC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CCC(NC1CCCc2c1cnc(n2)N1CCC(CC1)CO)CC
• InChI: InChI=1S/C19H32N4O/c1-3-15(4-2)21-17-6-5-7-18-16(17)12-20-19(22-18)23-10-8-14(13-24)9-11-23/h12,14-15,17,21,24H,3-11,13H2,1-2H3
• InChIKey: BULIZFQMTIVKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(pentan-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[5-(pentan-3-ylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: (1-{5-[(1-ethylpropyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34426758
• LogD (pH = 7.4): 0.57977414
• Log P: 2.854711
• 摩尔折射率: 98.8606 cm^3
• 极化性: 37.906948 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4