2-{4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 497809
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H22N6OS/c1-12-15(25-21-20-12)16(24)23-10-5-14(11-23)13-3-8-22(9-4-13)17-18-6-2-7-19-17/h2,6-7,13-14H,3-5,8-11H2,1H3
• InChIKey: NKWDLKVSESTSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5133908
• LogD (pH = 7.4): 1.5156146
• Log P: 1.5156431
• 摩尔折射率: 98.3993 cm^3
• 极化性: 35.996304 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -4.34
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3