7-(2-aminoethyl)-N-[2-(dimethylamino)butyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 763717
• 分子式: C17H32N6
• 平均质量: 320.47618
• 单一同位素质量: 320.26884505
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CCN)NCC(N(C)C)CC
• Canonical SMILES: NCCN1CCc2c(CC1)c(NCC(N(C)C)CC)nc(n2)C
• InChI: InChI=1S/C17H32N6/c1-5-14(22(3)4)12-19-17-15-6-9-23(11-8-18)10-7-16(15)20-13(2)21-17/h14H,5-12,18H2,1-4H3,(H,19,20,21)
• InChIKey: AZKMCGDQNURIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.999182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.121836
• LogD (pH = 7.4): -2.7341623
• Log P: 1.1570513
• 摩尔折射率: 98.7952 cm^3
• 极化性: 37.236416 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.65
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7