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

• ChemBase编号: 691082
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cc1nc(NCCc2[nH]nc3c2CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-12-21-15-7-10-19-9-6-14(15)18(22-12)20-11-8-17-13-4-2-3-5-16(13)23-24-17/h19H,2-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: YWKORSMRUCLGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-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: 16.168348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4591494
• LogD (pH = 7.4): -0.20705725
• Log P: 1.9244872
• 摩尔折射率: 98.6901 cm^3
• 极化性: 35.931545 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: 1.94
• LOG S: -2.23
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4