N4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 575173
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCNCC2)N)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Nc1nc(N(CC2COc3c(O2)cccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-23(10-12-11-24-15-4-2-3-5-16(15)25-12)17-13-6-8-20-9-7-14(13)21-18(19)22-17/h2-5,12,20H,6-11H2,1H3,(H2,19,21,22)
• InChIKey: OPQATUMRNPPSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Log P: 1.8934393
• 摩尔折射率: 97.5622 cm^3
• 极化性: 36.415077 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.578678
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.738745
• LogD (pH = 7.4): -0.27889016

Provided by Chembridge

• Log P: 1.68
• LOG S: -2.12
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2