N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 562937
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: [nH]1c(c(c2c1cccc2)CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNc1ncnc3c1CCNCC3)cccc2
• InChI: InChI=1S/C19H23N5/c1-13-14(15-4-2-3-5-18(15)24-13)7-11-21-19-16-6-9-20-10-8-17(16)22-12-23-19/h2-5,12,20,24H,6-11H2,1H3,(H,21,22,23)
• InChIKey: TXMOXNIWTDREEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.278696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8394041
• LogD (pH = 7.4): 0.26138753
• Log P: 2.3451507
• 摩尔折射率: 99.5682 cm^3
• 极化性: 37.878666 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -2.77
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4