N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 784916
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(ncc(CN2CC(CNC(=O)c3ncccc3)CC2)cn1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NCC1CCN(C1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)18-21-10-16(11-22-18)13-24-8-6-15(12-24)9-23-19(25)17-5-3-4-7-20-17/h3-5,7,10-11,14-15H,6,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: VOKWQQGCUPRJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.580073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6000654
• LogD (pH = 7.4): 1.1464149
• Log P: 1.7203265
• 摩尔折射率: 98.1762 cm^3
• 极化性: 37.363873 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: 0.25
• LOG S: -3.2
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6