N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

• ChemBase编号: 400956
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1ccncc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccncc1)C(C)C
• InChI: InChI=1S/C21H28N6O2/c1-4-18(28)23-20(15(2)3)21-25-24-17-9-12-26(13-14-27(17)21)19(29)6-5-16-7-10-22-11-8-16/h5-8,10-11,15,20H,4,9,12-14H2,1-3H3,(H,23,28)/b6-5+
• InChIKey: AWAJXSSCMCUWFK-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• IUPAC传统名: N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• 别名: N-(2-methyl-1-{7-[(2E)-3-(4-pyridinyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.899997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.611246
• LogD (pH = 7.4): 0.7392979
• Log P: 0.7412819
• 摩尔折射率: 112.6169 cm^3
• 极化性: 42.268246 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -4.41
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4