N-(1H-indol-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 782722
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2cc3c([nH]2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C22H22N6/c1-2-4-19-16(3-1)13-17(26-19)14-25-22-18-7-11-24-12-8-20(18)27-21(28-22)15-5-9-23-10-6-15/h1-6,9-10,13,24,26H,7-8,11-12,14H2,(H,25,27,28)
• InChIKey: YODFKYFBTXZGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1H-indol-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.6560755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32284015
• LogD (pH = 7.4): 0.8622935
• Log P: 2.9737535
• 摩尔折射率: 122.7952 cm^3
• 极化性: 43.754116 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.06
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4