N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide

• ChemBase编号: 317224
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H21N5O/c28-22(21-20-5-2-1-4-19(20)8-11-25-21)27(16-18-6-9-23-10-7-18)14-3-13-26-15-12-24-17-26/h1-2,4-12,15,17H,3,13-14,16H2
• InChIKey: DTKVFQDIPLPFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2601057
• LogD (pH = 7.4): 1.8322951
• Log P: 1.9025803
• 摩尔折射率: 108.1127 cm^3
• 极化性: 42.26095 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7