2-amino-3-ethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 837117
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(CC1)CN1CCN(CC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H29N7O/c1-3-26-16-15(23-18(26)20)10-14(11-21-16)17(27)22-12-19(4-5-19)13-25-8-6-24(2)7-9-25/h10-11H,3-9,12-13H2,1-2H3,(H2,20,23)(H,22,27)
• InChIKey: DDVNREICZNRFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.44216
• LogD (pH = 7.4): -0.6392408
• Log P: 0.35309115
• 摩尔折射率: 106.45 cm^3
• 极化性: 40.675446 Å^3
• 极化表面积: 92.31 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: 2
• Log P: -0.95
• LOG S: -2.45
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 6