4-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 508549
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1cc(N(CC2N(CCC2)C)C)ccn1)NCc1cnccc1
• Canonical SMILES: CN1CCCC1CN(c1ccnc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-23-10-4-6-17(23)14-24(2)16-7-9-21-18(11-16)19(25)22-13-15-5-3-8-20-12-15/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,22,25)
• InChIKey: ISQDQMXUNOFGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{methyl[(1-methyl-2-pyrrolidinyl)methyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.491773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9758441
• LogD (pH = 7.4): -0.2830226
• Log P: 1.3147937
• 摩尔折射率: 99.6188 cm^3
• 极化性: 37.624733 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6