5-chloro-2-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 698241
• 分子式: C19H26ClN7O
• 平均质量: 403.90904
• 单一同位素质量: 403.18873617
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ncc2Cl)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1nc(C)ncc1Cl)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H26ClN7O/c1-13-21-11-15(20)17(22-13)19(28)27-9-5-14(6-10-27)18-24-23-16(25(18)2)12-26-7-3-4-8-26/h11,14H,3-10,12H2,1-2H3
• InChIKey: MBOYTDKNNFQAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 5-chloro-2-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 5-chloro-2-methyl-4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.87927175
• LogD (pH = 7.4): 0.5004548
• Log P: 0.6523395
• 摩尔折射率: 110.3666 cm^3
• 极化性: 40.889725 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.19
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4