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

• ChemBase编号: 775760
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: Nc1nc(NCc2oc3c(c2C)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N5O/c1-11-12-4-2-3-5-15(12)24-16(11)10-21-17-13-6-8-20-9-7-14(13)22-18(19)23-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,23)
• InChIKey: UNYONBCALOIIKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.486694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.467283
• LogD (pH = 7.4): 0.023444481
• Log P: 2.2005723
• 摩尔折射率: 96.9832 cm^3
• 极化性: 36.396572 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -2.85
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 3