N2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 852648
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(nc2c(c1NCCNc1ncccc1C)CCNCC2)C1CC1
• Canonical SMILES: Cc1cccnc1NCCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H26N6/c1-13-3-2-8-21-17(13)22-11-12-23-19-15-6-9-20-10-7-16(15)24-18(25-19)14-4-5-14/h2-3,8,14,20H,4-7,9-12H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: PTRCLTRRUULNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0631118
• LogD (pH = 7.4): 0.30626082
• Log P: 2.602466
• 摩尔折射率: 103.4686 cm^3
• 极化性: 37.683346 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.28
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6