N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 770576
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(CC1)(C(=O)NCc1c(N(CCc2ncccc2)C)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-24(12-7-15-6-2-3-10-21-15)16-14(5-4-11-22-16)13-23-18(26)19(8-9-19)17(20)25/h2-6,10-11H,7-9,12-13H2,1H3,(H2,20,25)(H,23,26)
• InChIKey: CRCFBHCQDHPJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.842394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.016362792
• LogD (pH = 7.4): 0.9181244
• Log P: 0.9485356
• 摩尔折射率: 98.6329 cm^3
• 极化性: 37.45829 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.03
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 8