2-(propan-2-yl)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 511041
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nccc1C(=O)NCC1CN(Cc2ncccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-14(2)18-21-9-6-17(23-18)19(25)22-11-15-7-10-24(12-15)13-16-5-3-4-8-20-16/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,22,25)
• InChIKey: DXFSJERKUYLBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9893055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20215371
• LogD (pH = 7.4): 1.4729161
• Log P: 1.8794371
• 摩尔折射率: 97.654 cm^3
• 极化性: 37.366154 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6