2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 733312
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c1-23-15-17-7-3-2-6-16(17)14-18(23)19(26)24-10-5-11-25(13-12-24)20-21-8-4-9-22-20/h2-4,6-9,18H,5,10-15H2,1H3
• InChIKey: ACVFCMDCXCVNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16721842
• LogD (pH = 7.4): 1.6388118
• Log P: 1.8383554
• 摩尔折射率: 103.3801 cm^3
• 极化性: 38.959827 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2