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

• ChemBase编号: 538416
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(NCCc2nc(C)c3c(n2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6/c1-13-15-5-3-4-6-17(15)26-19(23-13)9-12-22-20-16-7-10-21-11-8-18(16)24-14(2)25-20/h21H,3-12H2,1-2H3,(H,22,24,25)
• InChIKey: BWPAWCBBMAFCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78081024
• LogD (pH = 7.4): 0.4734703
• Log P: 2.6050246
• 摩尔折射率: 105.7257 cm^3
• 极化性: 39.101986 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.72
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4