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

• ChemBase编号: 410744
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(nc2c(C(NC3CCSCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c24-13-14-4-8-23(9-5-14)19-20-12-16-17(2-1-3-18(16)22-19)21-15-6-10-25-11-7-15/h12,14-15,17,21,24H,1-11,13H2
• InChIKey: JPJLZTKPIGHXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(thian-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[5-(thian-4-ylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(tetrahydro-2H-thiopyran-4-ylamino)-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): -1.2841789
• LogD (pH = 7.4): -0.18906824
• Log P: 1.8889436
• 摩尔折射率: 105.0983 cm^3
• 极化性: 40.239864 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.34
• LOG S: -4.28
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4