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

• ChemBase编号: 823751
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCC(c1ccccn1)N(C)C)C
• InChI: InChI=1S/C19H28N6/c1-14-22-16-9-12-25(4)11-8-15(16)19(23-14)21-13-18(24(2)3)17-7-5-6-10-20-17/h5-7,10,18H,8-9,11-13H2,1-4H3,(H,21,22,23)
• InChIKey: IKPFPTFSTJSDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N~2~-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N~1~,N~1~-dimethyl-1-pyridin-2-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.565153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5823505
• LogD (pH = 7.4): 0.7823669
• Log P: 1.8782331
• 摩尔折射率: 103.5814 cm^3
• 极化性: 38.87738 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -0.79
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5