2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 334767
• 分子式: C18H28N4S2
• 平均质量: 364.57172
• 单一同位素质量: 364.17553892
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H28N4S2/c1-5-19-18(20-6-1)21-7-2-15(3-8-21)16-4-9-22(12-16)17-13-23-10-11-24-14-17/h1,5-6,15-17H,2-4,7-14H2
• InChIKey: AGRXMPQGBUNOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(1,4-dithiepan-6-yl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9415472
• LogD (pH = 7.4): -0.18889575
• Log P: 2.5356367
• 摩尔折射率: 107.1434 cm^3
• 极化性: 40.925232 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3